CID 5463313

(e)-5-methylhex-3-enoic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h3-4,6H,5H2,1-2H3,(H,8,9)/b4-3+

InChIKey

CIBMDQOEVWDTDT-ONEGZZNKSA-N

Compound name

(E)-5-methylhex-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 353
Patents: 128.08372 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]+	129.09100	128.4
[M+Na]+	151.07294	137.8
[M+NH4]+	146.11754	135.4
[M+K]+	167.04688	133.3
[M-H]-	127.07644	126.6
[M+Na-2H]-	149.05839	130.8
[M]+	128.08317	128.9
[M]-	128.08427	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe