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 160.3
[M+Na]+ 293.07842 165.5
[M-H]- 269.08192 164.1
[M+NH4]+ 288.12302 174.4
[M+K]+ 309.05236 162.1
[M+H-H2O]+ 253.08646 153.1
[M+HCOO]- 315.08740 179.2
[M+CH3COO]- 329.10305 193.5
[M+Na-2H]- 291.06387 162.1
[M]+ 270.08865 159.2
[M]- 270.08975 159.2
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.