CID 5996034

(e)-4-(3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C16H11ClO3
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C16H11ClO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+
InChIKey
LOYDPLGHYGKNBM-XCVCLJGOSA-N
Compound name
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

286.03967 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04695 161.1
[M+Na]+ 309.02889 169.4
[M-H]- 285.03239 166.6
[M+NH4]+ 304.07349 176.8
[M+K]+ 325.00283 163.3
[M+H-H2O]+ 269.03693 154.9
[M+HCOO]- 331.03787 178.1
[M+CH3COO]- 345.05352 196.3
[M+Na-2H]- 307.01434 163.5
[M]+ 286.03912 163.1
[M]- 286.04022 163.1
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