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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.