CID 2758545

2-(3,4-dimethylphenyl)benzoic acid

Structural Information

Molecular Formula
C15H14O2
SMILES
CC1=C(C=C(C=C1)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C15H14O2/c1-10-7-8-12(9-11(10)2)13-5-3-4-6-14(13)15(16)17/h3-9H,1-2H3,(H,16,17)
InChIKey
QPPQJMQIRMMOPR-UHFFFAOYSA-N
Compound name
2-(3,4-dimethylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

226.09938 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10666 149.1
[M+Na]+ 249.08860 157.6
[M-H]- 225.09210 155.2
[M+NH4]+ 244.13320 166.9
[M+K]+ 265.06254 153.7
[M+H-H2O]+ 209.09664 142.5
[M+HCOO]- 271.09758 171.3
[M+CH3COO]- 285.11323 190.0
[M+Na-2H]- 247.07405 152.9
[M]+ 226.09883 149.4
[M]- 226.09993 149.4
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