CID 246609

2-(2,4-dimethylbenzoyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

254.0943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.101576 155.4
[M+Na]+ 277.083518 163.4
[M-H]- 253.087024 161.5
[M+NH4]+ 272.128123 171.8
[M+K]+ 293.057458 159.9
[M+H-H2O]+ 237.091560 148.6
[M+HCOO]- 299.092501 176.7
[M+CH3COO]- 313.108151 195.2
[M+Na-2H]- 275.068966 157.6
[M]+ 254.09375142 156.3
[M]- 254.09484858 156.3
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