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

literature stripe

Patent stripe

patents stripe