CID 3040833

52995-69-4

Structural Information

Molecular Formula
C21H20ClN4O
SMILES
CC[N+]1=CN(C=C1)C2C(=O)N(C3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4)C
InChI
InChI=1S/C21H20ClN4O/c1-3-25-11-12-26(14-25)20-21(27)24(2)18-10-9-16(22)13-17(18)19(23-20)15-7-5-4-6-8-15/h4-14,20H,3H2,1-2H3/q+1
InChIKey
NTWGEAKBJFTCNC-UHFFFAOYSA-N
Compound name
7-chloro-3-(3-ethylimidazol-3-ium-1-yl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.13257 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13985 196.3
[M+Na]+ 402.12179 207.0
[M-H]- 378.12529 203.3
[M+NH4]+ 397.16639 205.9
[M+K]+ 418.09573 197.8
[M+H-H2O]+ 362.12983 186.1
[M+HCOO]- 424.13077 208.2
[M+CH3COO]- 438.14642 205.2
[M+Na-2H]- 400.10724 198.6
[M]+ 379.13202 195.7
[M]- 379.13312 195.7
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.