CID 18381973

3-butylhept-2-en-1-ol

Structural Information

Molecular Formula

C₁₁H₂₂O

SMILES

CCCCC(=CCO)CCCC

InChI

InChI=1S/C11H22O/c1-3-5-7-11(9-10-12)8-6-4-2/h9,12H,3-8,10H2,1-2H3

InChIKey

NFFMQABRMIEWOU-UHFFFAOYSA-N

Compound name

3-butylhept-2-en-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 170.16707 Da
Monoisotopic Mass: 4.1
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]+	171.174346	144.8
[M+Na]+	193.156288	149.7
[M-H]-	169.159794	142.9
[M+NH4]+	188.200893	164.8
[M+K]+	209.130228	147.6
[M+H-H2O]+	153.164330	139.9
[M+HCOO]-	215.165271	164.9
[M+CH3COO]-	229.180921	180.9
[M+Na-2H]-	191.141736	147.4
[M]+	170.16652142	146.1
[M]-	170.16761858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe