CID 30951

Alclofenac

Structural Information

Molecular Formula

C₁₁H₁₁ClO₃

SMILES

C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl

InChI

InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

InChIKey

ARHWPKZXBHOEEE-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 23
References: 21069
Patents: 226.03967 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.04695	144.9
[M+Na]+	249.02889	154.0
[M-H]-	225.03239	147.5
[M+NH4]+	244.07349	163.6
[M+K]+	265.00283	149.6
[M+H-H2O]+	209.03693	140.4
[M+HCOO]-	271.03787	163.0
[M+CH3COO]-	285.05352	186.0
[M+Na-2H]-	247.01434	148.7
[M]+	226.03912	148.8
[M]-	226.04022	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe