CID 203549

14669-16-0

Structural Information

Molecular Formula

C₁₂H₂₁NO₄

SMILES

CC(C)CCOCC(COCC#C)OC(=O)N

InChI

InChI=1S/C12H21NO4/c1-4-6-15-8-11(17-12(13)14)9-16-7-5-10(2)3/h1,10-11H,5-9H2,2-3H3,(H2,13,14)

InChIKey

ITQPPKKJHAQGGX-UHFFFAOYSA-N

Compound name

[1-(3-methylbutoxy)-3-prop-2-ynoxypropan-2-yl] carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.14706 Da
Monoisotopic Mass: 1.1
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]+	244.154336	155.8
[M+Na]+	266.136278	161.6
[M-H]-	242.139784	154.1
[M+NH4]+	261.180883	170.6
[M+K]+	282.110218	161.3
[M+H-H2O]+	226.144320	143.7
[M+HCOO]-	288.145261	170.9
[M+CH3COO]-	302.160911	203.2
[M+Na-2H]-	264.121726	155.0
[M]+	243.14651142	154.1
[M]-	243.14760858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe