CID 12854

Biphenyl-3-carboxylic acid

Structural Information

Molecular Formula
C13H10O2
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
InChIKey
XNLWJFYYOIRPIO-UHFFFAOYSA-N
Compound name
3-phenylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

2060
Patents

198.06808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07536 140.9
[M+Na]+ 221.05730 148.5
[M-H]- 197.06080 146.6
[M+NH4]+ 216.10190 159.2
[M+K]+ 237.03124 144.9
[M+H-H2O]+ 181.06534 134.3
[M+HCOO]- 243.06628 163.9
[M+CH3COO]- 257.08193 181.7
[M+Na-2H]- 219.04275 147.2
[M]+ 198.06753 139.7
[M]- 198.06863 139.7
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