CID 222240

1-methyl-4-nitro-1h-imidazole-5-carbonitrile

Structural Information

Molecular Formula
C5H4N4O2
SMILES
CN1C=NC(=C1C#N)[N+](=O)[O-]
InChI
InChI=1S/C5H4N4O2/c1-8-3-7-5(9(10)11)4(8)2-6/h3H,1H3
InChIKey
LXXDMPXVEZYDCI-UHFFFAOYSA-N
Compound name
3-methyl-5-nitroimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

152.03343 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.040706 129.2
[M+Na]+ 175.022648 139.6
[M-H]- 151.026154 130.1
[M+NH4]+ 170.067253 146.4
[M+K]+ 190.996588 135.1
[M+H-H2O]+ 135.030690 119.4
[M+HCOO]- 197.031631 150.0
[M+CH3COO]- 211.047281 183.0
[M+Na-2H]- 173.008096 136.2
[M]+ 152.03288142 123.2
[M]- 152.03397858 123.2
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

patents stripe