CID 59118131

1515-20-4

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

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

InChI

InChI=1S/C11H13ClO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3,(H,13,14)

InChIKey

COFPPRDWGOZYBP-UHFFFAOYSA-N

Compound name

4-tert-butyl-3-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 212.06041 Da
Monoisotopic Mass: 3.7
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]+	213.06769	144.7
[M+Na]+	235.04963	157.9
[M+NH4]+	230.09423	152.9
[M+K]+	251.02357	152.1
[M-H]-	211.05313	145.7
[M+Na-2H]-	233.03508	150.7
[M]+	212.05986	147.2
[M]-	212.06096	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe