CID 155543742

Chembl4525777

Structural Information

Molecular Formula
C18H18ClN4
SMILES
C[N+]1=CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
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/h2-8,12,20H,9-11H2,1H3/q+1
InChIKey
QJXJBCZTVXQIPI-UHFFFAOYSA-N
Compound name
3-chloro-6-(1-methyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-11H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.122 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12928 179.5
[M+Na]+ 348.11122 188.9
[M-H]- 324.11472 182.2
[M+NH4]+ 343.15582 189.8
[M+K]+ 364.08516 179.4
[M+H-H2O]+ 308.11926 170.4
[M+HCOO]- 370.12020 187.4
[M+CH3COO]- 384.13585 187.8
[M+Na-2H]- 346.09667 187.2
[M]+ 325.12145 174.3
[M]- 325.12255 174.3
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

No patent data available for this compound.