CID 56019

2-hexynoic acid, 4-hydroxy-4-methyl-

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CCC(C)(C#CC(=O)O)O

InChI

InChI=1S/C7H10O3/c1-3-7(2,10)5-4-6(8)9/h10H,3H2,1-2H3,(H,8,9)

InChIKey

PNXVCZOXRMVKOT-UHFFFAOYSA-N

Compound name

4-hydroxy-4-methylhex-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 142.06299 Da
Monoisotopic Mass: 0.6
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]+	143.070266	132.8
[M+Na]+	165.052208	141.8
[M-H]-	141.055714	130.5
[M+NH4]+	160.096813	151.1
[M+K]+	181.026148	140.3
[M+H-H2O]+	125.060250	123.3
[M+HCOO]-	187.061191	146.7
[M+CH3COO]-	201.076841	177.5
[M+Na-2H]-	163.037656	137.0
[M]+	142.06244142	127.2
[M]-	142.06353858	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe