CID 30237

2,6-cresotic acid, 3-tert-pentyl-

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCC(C)(C)C1=C(C(=C(C=C1)C)C(=O)O)O

InChI

InChI=1S/C13H18O3/c1-5-13(3,4)9-7-6-8(2)10(11(9)14)12(15)16/h6-7,14H,5H2,1-4H3,(H,15,16)

InChIKey

GTCQVVDGRZVROE-UHFFFAOYSA-N

Compound name

2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 222.1256 Da
Monoisotopic Mass: 4.2
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]+	223.132876	149.3
[M+Na]+	245.114818	157.3
[M-H]-	221.118324	150.9
[M+NH4]+	240.159423	167.1
[M+K]+	261.088758	154.8
[M+H-H2O]+	205.122860	144.7
[M+HCOO]-	267.123801	167.9
[M+CH3COO]-	281.139451	188.2
[M+Na-2H]-	243.100266	152.1
[M]+	222.12505142	150.7
[M]-	222.12614858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe