CID 115249

1010-93-1

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CC1=NC=C(N1CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey
RVEGZXNRNWUYKI-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-nitroimidazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

26
Patents

185.04366 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 134.2
[M+Na]+ 208.03288 142.7
[M-H]- 184.03638 134.8
[M+NH4]+ 203.07748 151.7
[M+K]+ 224.00682 137.7
[M+H-H2O]+ 168.04092 132.3
[M+HCOO]- 230.04186 157.2
[M+CH3COO]- 244.05751 172.3
[M+Na-2H]- 206.01833 140.4
[M]+ 185.04311 133.5
[M]- 185.04421 133.5
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