CID 548023

4-nitrobutanoic acid

Structural Information

Molecular Formula
C4H7NO4
SMILES
C(CC(=O)O)C[N+](=O)[O-]
InChI
InChI=1S/C4H7NO4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)
InChIKey
SUFKNMKUIYHURJ-UHFFFAOYSA-N
Compound name
4-nitrobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

166
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 123.6
[M+Na]+ 156.02672 130.5
[M-H]- 132.03022 122.9
[M+NH4]+ 151.07132 143.9
[M+K]+ 172.00066 126.7
[M+H-H2O]+ 116.03476 123.9
[M+HCOO]- 178.03570 147.6
[M+CH3COO]- 192.05135 163.1
[M+Na-2H]- 154.01217 130.8
[M]+ 133.03695 122.7
[M]- 133.03805 122.7
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