CID 512437

Schembl6311332

Structural Information

Molecular Formula
C18H15ClN2OS
SMILES
C1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C18H15ClN2OS/c19-13-6-7-15-14(10-13)16-17(23-15)18(22)20-8-9-21(16)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,22)
InChIKey
NMYOFKATQPANSC-UHFFFAOYSA-N
Compound name
1-benzyl-9-chloro-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.05936 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06664 179.1
[M+Na]+ 365.04858 189.7
[M-H]- 341.05208 185.3
[M+NH4]+ 360.09318 194.2
[M+K]+ 381.02252 185.5
[M+H-H2O]+ 325.05662 172.2
[M+HCOO]- 387.05756 188.1
[M+CH3COO]- 401.07321 189.4
[M+Na-2H]- 363.03403 180.2
[M]+ 342.05881 179.4
[M]- 342.05991 179.4
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

patents stripe