CID 3103698

13230-21-2

Structural Information

Molecular Formula
C6H7N3O4
SMILES
COC(=O)CN1C=C(N=C1)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-13-6(10)3-8-2-5(7-4-8)9(11)12/h2,4H,3H2,1H3
InChIKey
LCKCAKPRNOIOBA-UHFFFAOYSA-N
Compound name
methyl 2-(4-nitroimidazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

185.04366 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.050936 134.7
[M+Na]+ 208.032878 142.8
[M-H]- 184.036384 136.4
[M+NH4]+ 203.077483 152.7
[M+K]+ 224.006818 138.8
[M+H-H2O]+ 168.040920 132.3
[M+HCOO]- 230.041861 159.2
[M+CH3COO]- 244.057511 173.3
[M+Na-2H]- 206.018326 142.0
[M]+ 185.04311142 135.5
[M]- 185.04420858 135.5
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

patents stripe