CID 547818

Methyl 2-nitropropanoate

Structural Information

Molecular Formula
C4H7NO4
SMILES
CC(C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C4H7NO4/c1-3(5(7)8)4(6)9-2/h3H,1-2H3
InChIKey
UHXOPEVCNMQIAA-UHFFFAOYSA-N
Compound name
methyl 2-nitropropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
Patents

133.0375 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.044776 123.1
[M+Na]+ 156.026718 130.3
[M-H]- 132.030224 123.9
[M+NH4]+ 151.071323 144.2
[M+K]+ 172.000658 128.0
[M+H-H2O]+ 116.034760 123.4
[M+HCOO]- 178.035701 147.6
[M+CH3COO]- 192.051351 166.0
[M+Na-2H]- 154.012166 129.6
[M]+ 133.03695142 123.3
[M]- 133.03804858 123.3
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