CID 20744037

Chembl4525772

Structural Information

Molecular Formula
C18H18ClN4
SMILES
CN1CC[N+](=C2C3=CC=CC=C3N=C4C=CC(=CC4=N2)Cl)CC1
InChI
InChI=1S/C18H18ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12H,8-11H2,1H3/q+1
InChIKey
SSFSRNHHRNZBOY-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methylpiperazin-1-ium-1-ylidene)benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

325.122 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12928 179.5
[M+Na]+ 348.11122 189.6
[M-H]- 324.11472 183.3
[M+NH4]+ 343.15582 190.3
[M+K]+ 364.08516 180.1
[M+H-H2O]+ 308.11926 170.0
[M+HCOO]- 370.12020 188.9
[M+CH3COO]- 384.13585 188.3
[M+Na-2H]- 346.09667 187.4
[M]+ 325.12145 175.2
[M]- 325.12255 175.2
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.