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: 38
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]+	229.062606	145.7
[M+Na]+	251.044548	155.4
[M-H]-	227.048054	147.7
[M+NH4]+	246.089153	164.2
[M+K]+	267.018488	151.4
[M+H-H2O]+	211.052590	142.4
[M+HCOO]-	273.053531	160.5
[M+CH3COO]-	287.069181	185.3
[M+Na-2H]-	249.029996	149.2
[M]+	228.05478142	148.3
[M]-	228.05587858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe