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

322
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

literature stripe

Patent stripe

patents stripe