CID 512395

Chembl317207

Structural Information

Molecular Formula
C19H17ClN2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C19H17ClN2O2S/c1-24-14-5-6-16-15(10-14)17-18(25-16)19(23)21-7-8-22(17)11-12-3-2-4-13(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)
InChIKey
OGEKFAVMHRFSCC-UHFFFAOYSA-N
Compound name
1-[(3-chlorophenyl)methyl]-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

372.06992 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07720 186.6
[M+Na]+ 395.05914 197.2
[M-H]- 371.06264 192.9
[M+NH4]+ 390.10374 200.7
[M+K]+ 411.03308 193.7
[M+H-H2O]+ 355.06718 179.6
[M+HCOO]- 417.06812 195.3
[M+CH3COO]- 431.08377 196.5
[M+Na-2H]- 393.04459 186.8
[M]+ 372.06937 188.8
[M]- 372.07047 188.8
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