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]+ 167.05635 133.3
[M+Na]+ 189.03829 143.4
[M-H]- 165.04179 134.1
[M+NH4]+ 184.08289 150.0
[M+K]+ 205.01223 138.6
[M+H-H2O]+ 149.04633 123.4
[M+HCOO]- 211.04727 153.9
[M+CH3COO]- 225.06292 185.7
[M+Na-2H]- 187.02374 139.8
[M]+ 166.04852 127.7
[M]- 166.04962 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.