CID 348716

4996-15-0

Structural Information

Molecular Formula
C9H5NO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C#CC(=O)O
InChI
InChI=1S/C9H5NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,(H,11,12)
InChIKey
LOZNNNHOSZGZOD-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.02185 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.029126 145.4
[M+Na]+ 214.011068 154.7
[M-H]- 190.014574 146.5
[M+NH4]+ 209.055673 161.2
[M+K]+ 229.985008 147.6
[M+H-H2O]+ 174.019110 137.9
[M+HCOO]- 236.020051 163.4
[M+CH3COO]- 250.035701 180.8
[M+Na-2H]- 211.996516 150.2
[M]+ 191.02130142 138.0
[M]- 191.02239858 138.0
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

No patent data available for this compound.