CID 325118

62176-24-3

Structural Information

Molecular Formula

C₁₀H₇ClO₃

SMILES

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

InChI

InChI=1S/C10H7ClO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h1,3-4,6H,5H2,(H,12,13)

InChIKey

SVUWYXHNPPZARJ-UHFFFAOYSA-N

Compound name

5-chloro-2-prop-2-ynoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 210.00838 Da
Monoisotopic Mass: 2.3
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]+	211.01566	137.5
[M+Na]+	232.99760	150.3
[M+NH4]+	228.04220	141.8
[M+K]+	248.97154	141.7
[M-H]-	209.00110	130.5
[M+Na-2H]-	230.98305	140.6
[M]+	210.00783	136.7
[M]-	210.00893	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe