CID 3611391

286955-45-1

Structural Information

Molecular Formula

C₉H₁₆N₂O₂S

SMILES

CC(C)(C)OC(=O)NCCCN=C=S

InChI

InChI=1S/C9H16N2O2S/c1-9(2,3)13-8(12)11-6-4-5-10-7-14/h4-6H2,1-3H3,(H,11,12)

InChIKey

CLFBORGOMXNXFH-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-isothiocyanatopropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 216.09325 Da
Monoisotopic Mass: 2.7
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]+	217.10053	152.8
[M+Na]+	239.08247	159.5
[M+NH4]+	234.12707	158.9
[M+K]+	255.05641	153.1
[M-H]-	215.08597	151.7
[M+Na-2H]-	237.06792	154.3
[M]+	216.09270	153.5
[M]-	216.09380	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe