CID 68265

530-85-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

191.02185 Da
Monoisotopic Mass

1.9
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

patents stripe