CID 85281

16094-31-8

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

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

InChI

InChI=1S/C11H14O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h4-6,12H,1-3H3,(H,13,14)

InChIKey

XAICWTLLSRXZPB-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 915
Patents: 194.0943 Da
Monoisotopic Mass: 4.1
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]+	195.101576	141.2
[M+Na]+	217.083518	149.2
[M-H]-	193.087024	142.8
[M+NH4]+	212.128123	159.9
[M+K]+	233.057458	147.1
[M+H-H2O]+	177.091560	136.7
[M+HCOO]-	239.092501	160.4
[M+CH3COO]-	253.108151	180.2
[M+Na-2H]-	215.068966	145.6
[M]+	194.09375142	141.3
[M]-	194.09484858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe