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

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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 176.7
[M+Na]+ 348.11122 193.9
[M+NH4]+ 343.15582 185.6
[M+K]+ 364.08516 186.1
[M-H]- 324.11472 181.9
[M+Na-2H]- 346.09667 185.0
[M]+ 325.12145 181.5
[M]- 325.12255 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.