CID 17206

Methyl nitroacetate

Structural Information

Molecular Formula
C3H5NO4
SMILES
COC(=O)C[N+](=O)[O-]
InChI
InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3
InChIKey
ALBSWLMUHHZLLR-UHFFFAOYSA-N
Compound name
methyl 2-nitroacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

283
Patents

119.02186 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.029136 118.6
[M+Na]+ 142.011078 126.5
[M-H]- 118.014584 119.6
[M+NH4]+ 137.055683 140.4
[M+K]+ 157.985018 124.0
[M+H-H2O]+ 102.019120 119.0
[M+HCOO]- 164.020061 144.5
[M+CH3COO]- 178.035711 162.2
[M+Na-2H]- 139.996526 126.9
[M]+ 119.02131142 119.2
[M]- 119.02240858 119.2
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