CID 349078

2-(2,4-dimethylbenzoyl)-3-methylbenzoic acid

Structural Information

Molecular Formula
C17H16O3
SMILES
CC1=CC(=C(C=C1)C(=O)C2=C(C=CC=C2C(=O)O)C)C
InChI
InChI=1S/C17H16O3/c1-10-7-8-13(12(3)9-10)16(18)15-11(2)5-4-6-14(15)17(19)20/h4-9H,1-3H3,(H,19,20)
InChIKey
PJOFOPQGLKIHJA-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylbenzoyl)-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

268.10995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 161.3
[M+Na]+ 291.09917 175.7
[M+NH4]+ 286.14377 168.7
[M+K]+ 307.07311 169.4
[M-H]- 267.10267 164.7
[M+Na-2H]- 289.08462 168.6
[M]+ 268.10940 164.4
[M]- 268.11050 164.4
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

patents stripe