CID 512386

Chembl328603

Structural Information

Molecular Formula
C19H18N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(11-14)17-18(24-16)19(22)20-9-10-21(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKey
YJEIMNOXXWFTEC-UHFFFAOYSA-N
Compound name
1-benzyl-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

338.1089 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11618 180.9
[M+Na]+ 361.09812 189.4
[M-H]- 337.10162 187.2
[M+NH4]+ 356.14272 195.0
[M+K]+ 377.07206 186.7
[M+H-H2O]+ 321.10616 173.9
[M+HCOO]- 383.10710 193.9
[M+CH3COO]- 397.12275 190.7
[M+Na-2H]- 359.08357 182.0
[M]+ 338.10835 180.8
[M]- 338.10945 180.8
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.