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]+ 192.02913 145.4
[M+Na]+ 214.01107 154.7
[M-H]- 190.01457 146.5
[M+NH4]+ 209.05567 161.2
[M+K]+ 229.98501 147.6
[M+H-H2O]+ 174.01911 137.9
[M+HCOO]- 236.02005 163.4
[M+CH3COO]- 250.03570 180.8
[M+Na-2H]- 211.99652 150.2
[M]+ 191.02130 138.0
[M]- 191.02240 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.