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]+ 339.16380 182.5
[M+Na]+ 361.14574 189.7
[M-H]- 337.14924 184.8
[M+NH4]+ 356.19034 192.2
[M+K]+ 377.11968 185.9
[M+H-H2O]+ 321.15378 172.2
[M+HCOO]- 383.15472 189.0
[M+CH3COO]- 397.17037 189.9
[M+Na-2H]- 359.13119 184.4
[M]+ 338.15597 177.6
[M]- 338.15707 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.