CID 547825

Methyl 3-nitropropanoate

Structural Information

Molecular Formula
C4H7NO4
SMILES
COC(=O)CC[N+](=O)[O-]
InChI
InChI=1S/C4H7NO4/c1-9-4(6)2-3-5(7)8/h2-3H2,1H3
InChIKey
PVOVDKWDSQCJAA-UHFFFAOYSA-N
Compound name
methyl 3-nitropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

133.0375 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.04478 123.5
[M+Na]+ 156.02672 131.0
[M-H]- 132.03022 124.3
[M+NH4]+ 151.07132 144.7
[M+K]+ 172.00066 128.2
[M+H-H2O]+ 116.03476 123.8
[M+HCOO]- 178.03570 149.1
[M+CH3COO]- 192.05135 165.3
[M+Na-2H]- 154.01217 131.3
[M]+ 133.03695 124.5
[M]- 133.03805 124.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.