CID 140065

2,2-dimethyl-4-pentenoic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)

InChIKey

BGUAPYRHJPWVEM-UHFFFAOYSA-N

Compound name

2,2-dimethylpent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2547
Patents: 128.08372 Da
Monoisotopic Mass: 1.8
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]+	129.09100	127.9
[M+Na]+	151.07294	137.3
[M+NH4]+	146.11754	134.8
[M+K]+	167.04688	133.3
[M-H]-	127.07644	125.6
[M+Na-2H]-	149.05839	130.6
[M]+	128.08317	128.3
[M]-	128.08427	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe