CID 221250

1185-96-2

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCC(C)(C#C)OC(=O)C

InChI

InChI=1S/C8H12O2/c1-5-8(4,6-2)10-7(3)9/h1H,6H2,2-4H3

InChIKey

DTLIDVRKEFPSGM-UHFFFAOYSA-N

Compound name

3-methylpent-1-yn-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 140.08372 Da
Monoisotopic Mass: 1.3
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]+	141.090996	130.4
[M+Na]+	163.072938	139.9
[M-H]-	139.076444	130.6
[M+NH4]+	158.117543	150.1
[M+K]+	179.046878	139.2
[M+H-H2O]+	123.080980	120.6
[M+HCOO]-	185.081921	146.6
[M+CH3COO]-	199.097571	183.9
[M+Na-2H]-	161.058386	135.4
[M]+	140.08317142	127.5
[M]-	140.08426858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe