CID 45092371

635757-72-1

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CC(C)(C)OC(=O)NOCC#C

InChI

InChI=1S/C8H13NO3/c1-5-6-11-9-7(10)12-8(2,3)4/h1H,6H2,2-4H3,(H,9,10)

InChIKey

XMOOXWSSDQXSJR-UHFFFAOYSA-N

Compound name

tert-butyl N-prop-2-ynoxycarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 171.08954 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]+	172.096816	138.6
[M+Na]+	194.078758	146.9
[M-H]-	170.082264	138.4
[M+NH4]+	189.123363	156.7
[M+K]+	210.052698	147.0
[M+H-H2O]+	154.086800	127.9
[M+HCOO]-	216.087741	155.7
[M+CH3COO]-	230.103391	188.7
[M+Na-2H]-	192.064206	143.4
[M]+	171.08899142	135.8
[M]-	171.09008858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe