CID 70513

1008-49-7

Structural Information

Molecular Formula
C6H6N4O2
SMILES
CC1=NC=C(N1CC#N)[N+](=O)[O-]
InChI
InChI=1S/C6H6N4O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,3H2,1H3
InChIKey
IYTZFCYXBYJPPR-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-nitroimidazol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.04907 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.056346 133.3
[M+Na]+ 189.038288 143.4
[M-H]- 165.041794 134.1
[M+NH4]+ 184.082893 150.0
[M+K]+ 205.012228 138.6
[M+H-H2O]+ 149.046330 123.4
[M+HCOO]- 211.047271 153.9
[M+CH3COO]- 225.062921 185.7
[M+Na-2H]- 187.023736 139.8
[M]+ 166.04852142 127.7
[M]- 166.04961858 127.7
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.