CID 3921417

63165-02-6

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CC(C)(C#CC1=CC=C(C=C1)C(=O)O)O

InChI

InChI=1S/C12H12O3/c1-12(2,15)8-7-9-3-5-10(6-4-9)11(13)14/h3-6,15H,1-2H3,(H,13,14)

InChIKey

JBLUITWCDABZAF-UHFFFAOYSA-N

Compound name

4-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 204.07864 Da
Monoisotopic Mass: 2.0
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]+	205.08592	144.7
[M+Na]+	227.06786	155.3
[M+NH4]+	222.11246	147.9
[M+K]+	243.04180	148.0
[M-H]-	203.07136	136.4
[M+Na-2H]-	225.05331	146.5
[M]+	204.07809	142.9
[M]-	204.07919	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe