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]+ 238.08626 156.7
[M+Na]+ 260.06820 169.5
[M+NH4]+ 255.11280 160.9
[M+K]+ 276.04214 159.6
[M-H]- 236.07170 152.4
[M+Na-2H]- 258.05365 161.3
[M]+ 237.07843 156.4
[M]- 237.07953 156.4
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.