CID 11007849

6-heptyn-1-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

C#CCCCCCO

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h1,8H,3-7H2

InChIKey

BVRCLEXKQNWTDK-UHFFFAOYSA-N

Compound name

hept-6-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 488
Patents: 112.08881 Da
Monoisotopic Mass: 1.4
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	121.9
[M+Na]+	135.078028	130.9
[M-H]-	111.081534	120.5
[M+NH4]+	130.122633	141.9
[M+K]+	151.051968	128.9
[M+H-H2O]+	95.086070	112.0
[M+HCOO]-	157.087011	138.9
[M+CH3COO]-	171.102661	177.5
[M+Na-2H]-	133.063476	127.8
[M]+	112.08826142	117.4
[M]-	112.08935858	117.4

Literature stripe

literature stripe

Patent stripe

patents stripe