CID 135508765

6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11h-benzo[b][1,4]benzodiazepine

Structural Information

Molecular Formula
C19H22N4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)SC)NC4=CC=CC=C42
InChI
InChI=1S/C19H22N4S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(24-2)13-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3
InChIKey
QOQKXZGIIJADEB-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-3-methylsulfanyl-11H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

338.15652 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.163796 182.5
[M+Na]+ 361.145738 189.7
[M-H]- 337.149244 184.8
[M+NH4]+ 356.190343 192.2
[M+K]+ 377.119678 185.9
[M+H-H2O]+ 321.153780 172.2
[M+HCOO]- 383.154721 189.0
[M+CH3COO]- 397.170371 189.9
[M+Na-2H]- 359.131186 184.4
[M]+ 338.15597142 177.6
[M]- 338.15706858 177.6
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