CID 104451

53242-76-5

Structural Information

Molecular Formula
C15H11ClO3
SMILES
C1=CC=C(C(=C1)C(=O)CC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)
InChIKey
BDSINYHJZLINDJ-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)acetyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

274.03967 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.046946 157.3
[M+Na]+ 297.028888 165.6
[M-H]- 273.032394 163.0
[M+NH4]+ 292.073493 173.4
[M+K]+ 313.002828 160.4
[M+H-H2O]+ 257.036930 151.2
[M+HCOO]- 319.037871 174.4
[M+CH3COO]- 333.053521 194.7
[M+Na-2H]- 295.014336 160.3
[M]+ 274.03912142 159.7
[M]- 274.04021858 159.7
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