CID 200874

2897-88-3

Structural Information

Molecular Formula
C16H14O4
SMILES
C1=CC=C(C=C1)CC(C2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C16H14O4/c17-15(18)13-9-5-4-8-12(13)14(16(19)20)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)(H,19,20)
InChIKey
RYFBBLZNOYCNFY-UHFFFAOYSA-N
Compound name
2-(1-carboxy-2-phenylethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0892 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 161.1
[M+Na]+ 293.07842 173.0
[M+NH4]+ 288.12302 167.5
[M+K]+ 309.05236 168.0
[M-H]- 269.08192 163.0
[M+Na-2H]- 291.06387 167.8
[M]+ 270.08865 163.1
[M]- 270.08975 163.1
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

No patent data available for this compound.