CID 43581

Nitroacetic acid

Structural Information

Molecular Formula
C2H3NO4
SMILES
C(C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)
InChIKey
RGHXWDVNBYKJQH-UHFFFAOYSA-N
Compound name
2-nitroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

2839
Patents

105.00621 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.01349 113.8
[M+Na]+ 127.99543 121.6
[M-H]- 103.99893 113.5
[M+NH4]+ 123.04003 135.3
[M+K]+ 143.96937 118.3
[M+H-H2O]+ 88.003470 114.6
[M+HCOO]- 150.00441 138.5
[M+CH3COO]- 164.02006 156.9
[M+Na-2H]- 125.98088 122.2
[M]+ 105.00566 112.2
[M]- 105.00676 112.2
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