CID 16227969

3-[2-(3-aminophenyl)ethynyl]benzoic acid

Structural Information

Molecular Formula
C15H11NO2
SMILES
C1=CC(=CC(=C1)C(=O)O)C#CC2=CC(=CC=C2)N
InChI
InChI=1S/C15H11NO2/c16-14-6-2-4-12(10-14)8-7-11-3-1-5-13(9-11)15(17)18/h1-6,9-10H,16H2,(H,17,18)
InChIKey
FFVXLVGENPCMDI-UHFFFAOYSA-N
Compound name
3-[2-(3-aminophenyl)ethynyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.07898 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.086256 161.2
[M+Na]+ 260.068198 171.0
[M-H]- 236.071704 164.0
[M+NH4]+ 255.112803 175.5
[M+K]+ 276.042138 164.0
[M+H-H2O]+ 220.076240 148.2
[M+HCOO]- 282.077181 177.8
[M+CH3COO]- 296.092831 197.4
[M+Na-2H]- 258.053646 163.1
[M]+ 237.07843142 153.0
[M]- 237.07952858 153.0
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.