CID 203550

14669-17-1

Structural Information

Molecular Formula

C₁₃H₂₃NO₄

SMILES

CCCCCCOCC(COCC#C)OC(=O)N

InChI

InChI=1S/C13H23NO4/c1-3-5-6-7-9-17-11-12(18-13(14)15)10-16-8-4-2/h2,12H,3,5-11H2,1H3,(H2,14,15)

InChIKey

XEAFYZGGCNRVDC-UHFFFAOYSA-N

Compound name

(1-hexoxy-3-prop-2-ynoxypropan-2-yl) carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.16272 Da
Monoisotopic Mass: 1.8
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]+	258.169996	158.2
[M+Na]+	280.151938	164.0
[M-H]-	256.155444	156.3
[M+NH4]+	275.196543	172.6
[M+K]+	296.125878	163.0
[M+H-H2O]+	240.159980	145.9
[M+HCOO]-	302.160921	174.0
[M+CH3COO]-	316.176571	205.1
[M+Na-2H]-	278.137386	158.3
[M]+	257.16217142	157.6
[M]-	257.16326858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe