CID 10630457

54795-27-6

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(=C=CCCO)C

InChI

InChI=1S/C7H12O/c1-7(2)5-3-4-6-8/h3,8H,4,6H2,1-2H3

InChIKey

JPVXYBRKKQSXLO-UHFFFAOYSA-N

Compound name

5-methylhexa-3,4-dien-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 112.08881 Da
Monoisotopic Mass: 1.1
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]+	113.09609	124.8
[M+Na]+	135.07803	131.7
[M-H]-	111.08153	123.8
[M+NH4]+	130.12263	147.1
[M+K]+	151.05197	130.2
[M+H-H2O]+	95.086070	120.9
[M+HCOO]-	157.08701	146.5
[M+CH3COO]-	171.10266	167.1
[M+Na-2H]-	133.06348	129.7
[M]+	112.08826	123.8
[M]-	112.08936	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe