CID 113471

Hept-1-yn-1-yl methyl carbonate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCCCCC#COC(=O)OC

InChI

InChI=1S/C9H14O3/c1-3-4-5-6-7-8-12-9(10)11-2/h3-6H2,1-2H3

InChIKey

PZHVEPZVKDFQRN-UHFFFAOYSA-N

Compound name

hept-1-ynyl methyl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 170.0943 Da
Monoisotopic Mass: 3.5
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]+	171.101576	134.7
[M+Na]+	193.083518	143.7
[M-H]-	169.087024	134.4
[M+NH4]+	188.128123	153.4
[M+K]+	209.057458	142.7
[M+H-H2O]+	153.091560	124.0
[M+HCOO]-	215.092501	152.3
[M+CH3COO]-	229.108151	186.3
[M+Na-2H]-	191.068966	138.9
[M]+	170.09375142	133.7
[M]-	170.09484858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe