CID 143856

5-methyl-1-hexyn-3-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(C)CC(C#C)O

InChI

InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h1,6-8H,5H2,2-3H3

InChIKey

NTNUBJHPRAMQPC-UHFFFAOYSA-N

Compound name

5-methylhex-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 340
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]+	113.09609	124.3
[M+Na]+	135.07803	132.9
[M-H]-	111.08153	123.0
[M+NH4]+	130.12263	144.2
[M+K]+	151.05197	131.6
[M+H-H2O]+	95.086070	114.4
[M+HCOO]-	157.08701	139.5
[M+CH3COO]-	171.10266	179.0
[M+Na-2H]-	133.06348	127.6
[M]+	112.08826	118.5
[M]-	112.08936	118.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe