CID 139122

10276-09-2

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

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

InChI

InChI=1S/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)

InChIKey

SCFWAOWWAANBPY-UHFFFAOYSA-N

Compound name

2,2-dimethylbut-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1316
Patents: 114.06808 Da
Monoisotopic Mass: 1.5
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]+	115.07536	122.0
[M+Na]+	137.05730	129.7
[M-H]-	113.06080	121.4
[M+NH4]+	132.10190	144.2
[M+K]+	153.03124	129.1
[M+H-H2O]+	97.065340	118.7
[M+HCOO]-	159.06628	142.7
[M+CH3COO]-	173.08193	167.6
[M+Na-2H]-	135.04275	128.1
[M]+	114.06753	121.8
[M]-	114.06863	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe