CID 12566209

73469-63-3

Structural Information

Molecular Formula

C₁₁H₁₃ClO₃

SMILES

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

InChI

InChI=1S/C11H13ClO3/c1-11(2,3)6-4-7(10(14)15)9(13)8(12)5-6/h4-5,13H,1-3H3,(H,14,15)

InChIKey

MBTYQACKOCVLEB-UHFFFAOYSA-N

Compound name

5-tert-butyl-3-chloro-2-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 228.05533 Da
Monoisotopic Mass: 3.9
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]+	229.06261	145.7
[M+Na]+	251.04455	155.4
[M-H]-	227.04805	147.7
[M+NH4]+	246.08915	164.2
[M+K]+	267.01849	151.4
[M+H-H2O]+	211.05259	142.4
[M+HCOO]-	273.05353	160.5
[M+CH3COO]-	287.06918	185.3
[M+Na-2H]-	249.03000	149.2
[M]+	228.05478	148.3
[M]-	228.05588	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe