PubChemLite - 1-cyclohexyl-3-[pentamethyl(dioxo)[?]yl]thiourea (C21H31N3O2S)

Structural Information

Molecular Formula

SMILES

CC1[C@@]2([C@@H]3[C@H]([C@]1(C(=C2C)C)C)C(=O)N(C3=O)NC(=S)NC4CCCCC4)C

InChI

InChI=1S/C21H31N3O2S/c1-11-12(2)21(5)13(3)20(11,4)15-16(21)18(26)24(17(15)25)23-19(27)22-14-9-7-6-8-10-14/h13-16H,6-10H2,1-5H3,(H2,22,23,27)/t13?,15-,16+,20-,21+

InChIKey

UZHYMTVUZCOAPS-YCQMQINISA-N

Compound name

1-cyclohexyl-3-[(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]thiourea

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]+	390.22096	191.3
[M+Na]+	412.20290	198.6
[M-H]-	388.20640	196.7
[M+NH4]+	407.24750	214.2
[M+K]+	428.17684	193.6
[M+H-H2O]+	372.21094	188.9
[M+HCOO]-	434.21188	201.8
[M+CH3COO]-	448.22753	226.8
[M+Na-2H]-	410.18835	187.1
[M]+	389.21313	192.3
[M]-	389.21423	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.22096

191.3

[M+Na]+

412.20290

198.6

[M-H]-

388.20640

196.7

[M+NH4]+

407.24750

214.2

[M+K]+

428.17684

193.6

[M+H-H2O]+

372.21094

188.9

[M+HCOO]-

434.21188

201.8

[M+CH3COO]-

448.22753

226.8

[M+Na-2H]-

410.18835

187.1

[M]+

389.21313

192.3

[M]-

389.21423

192.3

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

1-cyclohexyl-3-[pentamethyl(dioxo)[?]yl]thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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