CID 3040827

1h-imidazolium, 3-(7-chloro-2,3-dihydro-2-oxo-5-phenyl-1h-1,4-benzodiazepin-3-yl)-1-methyl-, chloride

Structural Information

Molecular Formula
C19H16ClN4O
SMILES
C[N+]1=CN(C=C1)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C19H15ClN4O/c1-23-9-10-24(12-23)18-19(25)21-16-8-7-14(20)11-15(16)17(22-18)13-5-3-2-4-6-13/h2-12,18H,1H3/p+1
InChIKey
ZEESUFQLSUXUSO-UHFFFAOYSA-O
Compound name
7-chloro-3-(3-methylimidazol-3-ium-1-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.10126 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10854 187.4
[M+Na]+ 374.09048 197.7
[M-H]- 350.09398 193.2
[M+NH4]+ 369.13508 197.2
[M+K]+ 390.06442 188.2
[M+H-H2O]+ 334.09852 177.7
[M+HCOO]- 396.09946 198.6
[M+CH3COO]- 410.11511 196.3
[M+Na-2H]- 372.07593 191.1
[M]+ 351.10071 184.3
[M]- 351.10181 184.3
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.