CID 4066093

2-methyl-3-hexyn-2-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCC#CC(C)(C)O

InChI

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

InChIKey

SPLYFWRRAFIWQH-UHFFFAOYSA-N

Compound name

2-methylhex-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 349
Patents: 112.08881 Da
Monoisotopic Mass: 1.2
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]+	113.09609	123.4
[M+Na]+	135.07803	133.6
[M+NH4]+	130.12263	127.9
[M+K]+	151.05197	125.8
[M-H]-	111.08153	114.6
[M+Na-2H]-	133.06348	124.7
[M]+	112.08826	121.5
[M]-	112.08936	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe