CID 16724258

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

Structural Information

Molecular Formula
C21H25N3O2S
SMILES
CC(C)[C@@]12CC[C@@](C=C1)([C@@H]3[C@H]2C(=O)N(C3=O)NC(=S)NC4=CC=CC=C4)C
InChI
InChI=1S/C21H25N3O2S/c1-13(2)21-11-9-20(3,10-12-21)15-16(21)18(26)24(17(15)25)23-19(27)22-14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3,(H2,22,23,27)/t15-,16+,20-,21+/m1/s1
InChIKey
BIWSVGMHFWEAEK-XTCWOQMQSA-N
Compound name
1-[(1S,2S,6R,7S)-1-methyl-3,5-dioxo-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.16675 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17403 184.7
[M+Na]+ 406.15597 188.7
[M-H]- 382.15947 184.7
[M+NH4]+ 401.20057 205.1
[M+K]+ 422.12991 184.3
[M+H-H2O]+ 366.16401 178.4
[M+HCOO]- 428.16495 190.1
[M+CH3COO]- 442.18060 192.1
[M+Na-2H]- 404.14142 190.5
[M]+ 383.16620 188.0
[M]- 383.16730 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.