CID 512563

Chembl99731

Structural Information

Molecular Formula
C19H18N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2NC[C@@H](NC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)21-13(11-20-17)9-12-5-3-2-4-6-12/h2-8,10,13,20H,9,11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKey
UVTHKAJHOGEFPT-ZDUSSCGKSA-N
Compound name
(3S)-3-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

338.1089 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11618 180.7
[M+Na]+ 361.09812 188.8
[M-H]- 337.10162 185.8
[M+NH4]+ 356.14272 194.2
[M+K]+ 377.07206 185.5
[M+H-H2O]+ 321.10616 174.1
[M+HCOO]- 383.10710 192.3
[M+CH3COO]- 397.12275 190.0
[M+Na-2H]- 359.08357 181.6
[M]+ 338.10835 179.0
[M]- 338.10945 179.0
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

patents stripe