CID 304868

2-(3,4-dimethylbenzoyl)benzoic acid

Structural Information

Molecular Formula
C16H14O3
SMILES
CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C16H14O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)
InChIKey
AYVFSZDAFPVJOA-UHFFFAOYSA-N
Compound name
2-(3,4-dimethylbenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

254.0943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 157.1
[M+Na]+ 277.08352 171.3
[M+NH4]+ 272.12812 164.6
[M+K]+ 293.05746 165.0
[M-H]- 253.08702 160.5
[M+Na-2H]- 275.06897 164.9
[M]+ 254.09375 160.1
[M]- 254.09485 160.1
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

patents stripe