CID 11492408

Tert-butyl n-[3-(thiophen-2-yl)prop-2-yn-1-yl]carbamate

Structural Information

Molecular Formula

C₁₂H₁₅NO₂S

SMILES

CC(C)(C)OC(=O)NCC#CC1=CC=CS1

InChI

InChI=1S/C12H15NO2S/c1-12(2,3)15-11(14)13-8-4-6-10-7-5-9-16-10/h5,7,9H,8H2,1-3H3,(H,13,14)

InChIKey

FOMUGWYNEQYPNH-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.08235 Da
Monoisotopic Mass: 2.5
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]+	238.089626	165.3
[M+Na]+	260.071568	174.4
[M-H]-	236.075074	168.0
[M+NH4]+	255.116173	183.2
[M+K]+	276.045508	171.0
[M+H-H2O]+	220.079610	153.4
[M+HCOO]-	282.080551	178.0
[M+CH3COO]-	296.096201	195.7
[M+Na-2H]-	258.057016	165.2
[M]+	237.08180142	162.8
[M]-	237.08289858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.