CID 5282660

6945-35-3

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+

InChIKey

RPVPMVHPERYZNF-SNAWJCMRSA-N

Compound name

(E)-4,4-dimethylpent-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 320
Patents: 128.08372 Da
Monoisotopic Mass: 1.9
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	128.2
[M+Na]+	151.07294	137.6
[M+NH4]+	146.11754	135.1
[M+K]+	167.04688	133.6
[M-H]-	127.07644	126.0
[M+Na-2H]-	149.05839	130.9
[M]+	128.08317	128.6
[M]-	128.08427	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe