CID 55303270

22104-89-8

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

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

InChI

InChI=1S/C7H10O2/c1-4-6(5(2)3)7(8)9/h1,5-6H,2-3H3,(H,8,9)

InChIKey

CAOWQGGUYQHUDG-UHFFFAOYSA-N

Compound name

2-propan-2-ylbut-3-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 126.06808 Da
Monoisotopic Mass: 1.4
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]+	127.07536	125.4
[M+Na]+	149.05730	134.6
[M+NH4]+	144.10190	129.0
[M+K]+	165.03124	128.3
[M-H]-	125.06080	116.0
[M+Na-2H]-	147.04275	125.4
[M]+	126.06753	122.9
[M]-	126.06863	122.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.