CID 4308903

4-(2-phenylethynyl)benzoic acid

Structural Information

Molecular Formula
C15H10O2
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H10O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,16,17)
InChIKey
OGZUGPOTBGMCLE-UHFFFAOYSA-N
Compound name
4-(2-phenylethynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

297
Patents

222.06808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07536 155.4
[M+Na]+ 245.05730 165.4
[M-H]- 221.06080 158.5
[M+NH4]+ 240.10190 170.6
[M+K]+ 261.03124 158.3
[M+H-H2O]+ 205.06534 142.6
[M+HCOO]- 267.06628 171.8
[M+CH3COO]- 281.08193 192.5
[M+Na-2H]- 243.04275 158.8
[M]+ 222.06753 148.5
[M]- 222.06863 148.5
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.