CID 89225

4-heptyn-2-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCC#CCC(C)O

InChI

InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3

InChIKey

CXVIEBMEWKSONY-UHFFFAOYSA-N

Compound name

hept-4-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 114
Patents: 112.08881 Da
Monoisotopic Mass: 1.5
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	123.8
[M+Na]+	135.078028	132.8
[M-H]-	111.081534	122.6
[M+NH4]+	130.122633	144.0
[M+K]+	151.051968	131.2
[M+H-H2O]+	95.086070	114.0
[M+HCOO]-	157.087011	140.0
[M+CH3COO]-	171.102661	177.0
[M+Na-2H]-	133.063476	128.4
[M]+	112.08826142	118.6
[M]-	112.08935858	118.6

Literature stripe

literature stripe

Patent stripe

patents stripe