CID 10510830

3-methylhexa-2,5-dien-1-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

C/C(=C\CO)/CC=C

InChI

InChI=1S/C7H12O/c1-3-4-7(2)5-6-8/h3,5,8H,1,4,6H2,2H3/b7-5+

InChIKey

NMSPFMZHXLPNEI-FNORWQNLSA-N

Compound name

(2E)-3-methylhexa-2,5-dien-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 112.08881 Da
Monoisotopic Mass: 1.7
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]+	113.096086	124.6
[M+Na]+	135.078028	131.5
[M-H]-	111.081534	123.5
[M+NH4]+	130.122633	146.8
[M+K]+	151.051968	129.8
[M+H-H2O]+	95.086070	120.6
[M+HCOO]-	157.087011	146.2
[M+CH3COO]-	171.102661	167.8
[M+Na-2H]-	133.063476	129.5
[M]+	112.08826142	123.7
[M]-	112.08935858	123.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe