CID 70852

2-(4-ethylbenzoyl)benzoic acid

Structural Information

Molecular Formula
C16H14O3
SMILES
CCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H14O3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h3-10H,2H2,1H3,(H,18,19)
InChIKey
JZFDKGFWNSQAHU-UHFFFAOYSA-N
Compound name
2-(4-ethylbenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

98
Patents

254.0943 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 157.5
[M+Na]+ 277.08352 171.3
[M+NH4]+ 272.12812 165.0
[M+K]+ 293.05746 164.8
[M-H]- 253.08702 160.8
[M+Na-2H]- 275.06897 165.4
[M]+ 254.09375 160.3
[M]- 254.09485 160.3
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.