CID 84851

2-(3-chloro-4-methylbenzoyl)benzoic acid

Structural Information

Molecular Formula
C15H11ClO3
SMILES
CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)Cl
InChI
InChI=1S/C15H11ClO3/c1-9-6-7-10(8-13(9)16)14(17)11-4-2-3-5-12(11)15(18)19/h2-8H,1H3,(H,18,19)
InChIKey
UIABSHHBLMGEQI-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-methylbenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

274.03967 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.046946 156.5
[M+Na]+ 297.028888 165.8
[M-H]- 273.032394 162.6
[M+NH4]+ 292.073493 173.0
[M+K]+ 313.002828 160.6
[M+H-H2O]+ 257.036930 150.7
[M+HCOO]- 319.037871 173.7
[M+CH3COO]- 333.053521 196.0
[M+Na-2H]- 295.014336 158.8
[M]+ 274.03912142 159.3
[M]- 274.04021858 159.3
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