CID 95483

3,4-dimethyl-1-pentyn-3-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(C)C(C)(C#C)O

InChI

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

InChIKey

DZNLEQBXXLGELU-UHFFFAOYSA-N

Compound name

3,4-dimethylpent-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 241
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]+	113.096086	126.0
[M+Na]+	135.078028	135.1
[M-H]-	111.081534	125.0
[M+NH4]+	130.122633	146.0
[M+K]+	151.051968	133.9
[M+H-H2O]+	95.086070	116.6
[M+HCOO]-	157.087011	140.6
[M+CH3COO]-	171.102661	178.4
[M+Na-2H]-	133.063476	130.8
[M]+	112.08826142	120.3
[M]-	112.08935858	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe