CID 3063406

1-pentyn-3-ol, 3-methyl-, chlorophenylacetate

Structural Information

Molecular Formula

C₁₄H₁₅ClO₂

SMILES

CCC(C)(C#C)OC(=O)C(C1=CC=CC=C1)Cl

InChI

InChI=1S/C14H15ClO2/c1-4-14(3,5-2)17-13(16)12(15)11-9-7-6-8-10-11/h1,6-10,12H,5H2,2-3H3

InChIKey

UQDZDSAIFZLEKL-UHFFFAOYSA-N

Compound name

3-methylpent-1-yn-3-yl 2-chloro-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.07605 Da
Monoisotopic Mass: 3.7
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]+	251.083326	159.0
[M+Na]+	273.065268	168.4
[M-H]-	249.068774	160.9
[M+NH4]+	268.109873	175.0
[M+K]+	289.039208	162.9
[M+H-H2O]+	233.073310	148.0
[M+HCOO]-	295.074251	169.7
[M+CH3COO]-	309.089901	199.9
[M+Na-2H]-	271.050716	161.4
[M]+	250.07550142	156.7
[M]-	250.07659858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.