CID 319755

89128-08-5

Structural Information

Molecular Formula
C7H8N4O2
SMILES
CC1=NC(=CN1CCC#N)[N+](=O)[O-]
InChI
InChI=1S/C7H8N4O2/c1-6-9-7(11(12)13)5-10(6)4-2-3-8/h5H,2,4H2,1H3
InChIKey
DXHSGLFIHQQUIN-UHFFFAOYSA-N
Compound name
3-(2-methyl-4-nitroimidazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

180.06473 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.072006 137.4
[M+Na]+ 203.053948 147.1
[M-H]- 179.057454 138.0
[M+NH4]+ 198.098553 153.6
[M+K]+ 219.027888 142.1
[M+H-H2O]+ 163.061990 127.3
[M+HCOO]- 225.062931 157.7
[M+CH3COO]- 239.078581 188.5
[M+Na-2H]- 201.039396 143.5
[M]+ 180.06418142 132.1
[M]- 180.06527858 132.1
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