CID 89851

22813-31-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

29
Patents

185.04366 Da
Monoisotopic Mass

-0.1
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

literature stripe

Patent stripe

patents stripe