CID 84693

3-heptyn-1-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCCC#CCCO

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3

InChIKey

PSWHODJVUOXHKA-UHFFFAOYSA-N

Compound name

hept-3-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 193
Patents: 112.08881 Da
Monoisotopic Mass: 1.6
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	122.5
[M+Na]+	135.078028	131.7
[M-H]-	111.081534	121.2
[M+NH4]+	130.122633	142.7
[M+K]+	151.051968	129.7
[M+H-H2O]+	95.086070	112.7
[M+HCOO]-	157.087011	139.6
[M+CH3COO]-	171.102661	176.2
[M+Na-2H]-	133.063476	128.4
[M]+	112.08826142	117.9
[M]-	112.08935858	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe