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

5
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

literature stripe

Patent stripe

patents stripe