CID 6480802

(5z)-5-benzylidene-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-2-phenyl-imidazol-4-one

Structural Information

Molecular Formula
C22H19N5O3
SMILES
CC1=NC=C(N1CCN2C(=N/C(=C\C3=CC=CC=C3)/C2=O)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H19N5O3/c1-16-23-15-20(27(29)30)25(16)12-13-26-21(18-10-6-3-7-11-18)24-19(22(26)28)14-17-8-4-2-5-9-17/h2-11,14-15H,12-13H2,1H3/b19-14-
InChIKey
MRMUAHHDXNHSQT-RGEXLXHISA-N
Compound name
(5Z)-5-benzylidene-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2-phenylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.1488 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15608 196.8
[M+Na]+ 424.13802 203.1
[M-H]- 400.14152 205.6
[M+NH4]+ 419.18262 204.2
[M+K]+ 440.11196 192.3
[M+H-H2O]+ 384.14606 189.0
[M+HCOO]- 446.14700 216.9
[M+CH3COO]- 460.16265 215.9
[M+Na-2H]- 422.12347 197.4
[M]+ 401.14825 195.4
[M]- 401.14935 195.4
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.