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 161.2
[M+Na]+ 260.06820 171.0
[M-H]- 236.07170 164.0
[M+NH4]+ 255.11280 175.5
[M+K]+ 276.04214 164.0
[M+H-H2O]+ 220.07624 148.2
[M+HCOO]- 282.07718 177.8
[M+CH3COO]- 296.09283 197.4
[M+Na-2H]- 258.05365 163.1
[M]+ 237.07843 153.0
[M]- 237.07953 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.