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

4
Patents

268.10995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.117226 159.2
[M+Na]+ 291.099168 167.6
[M-H]- 267.102674 165.4
[M+NH4]+ 286.143773 175.3
[M+K]+ 307.073108 164.0
[M+H-H2O]+ 251.107210 152.4
[M+HCOO]- 313.108151 180.1
[M+CH3COO]- 327.123801 199.5
[M+Na-2H]- 289.084616 160.1
[M]+ 268.10940142 160.8
[M]- 268.11049858 160.8
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