PubChemLite - Thiourea, n-[(3ar,4r,7r,7as,8r)-1,3,3a,4,7,7a-hexahydro-5-methyl-8-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-phenyl- (C21H25N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=C[C@H]2[C@H](C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)NC(=S)NC4=CC=CC=C4)C(C)C

InChI

InChI=1S/C21H25N3O2S/c1-11(2)14-10-15-12(3)9-16(14)18-17(15)19(25)24(20(18)26)23-21(27)22-13-7-5-4-6-8-13/h4-9,11,14-18H,10H2,1-3H3,(H2,22,23,27)/t14-,15+,16+,17-,18+/m1/s1

InChIKey

UYFIZACRXRQHCL-ICUGJSFKSA-N

Compound name

1-[(1R,2S,6R,7R,10R)-8-methyl-3,5-dioxo-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylthiourea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	384.17403	187.5
[M+Na]+	406.15597	190.7
[M-H]-	382.15947	187.9
[M+NH4]+	401.20057	204.4
[M+K]+	422.12991	186.4
[M+H-H2O]+	366.16401	181.7
[M+HCOO]-	428.16495	192.8
[M+CH3COO]-	442.18060	194.6
[M+Na-2H]-	404.14142	189.3
[M]+	383.16620	190.6
[M]-	383.16730	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.17403

187.5

[M+Na]+

406.15597

190.7

[M-H]-

382.15947

187.9

[M+NH4]+

401.20057

204.4

[M+K]+

422.12991

186.4

[M+H-H2O]+

366.16401

181.7

[M+HCOO]-

428.16495

192.8

[M+CH3COO]-

442.18060

194.6

[M+Na-2H]-

404.14142

189.3

[M]+

383.16620

190.6

[M]-

383.16730

190.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Thiourea, n-[(3ar,4r,7r,7as,8r)-1,3,3a,4,7,7a-hexahydro-5-methyl-8-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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