CID 4412564

247035-47-8

Structural Information

Molecular Formula

C₁₀H₁₈N₂O₂S

SMILES

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

InChI

InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-7-5-4-6-11-8-15/h4-7H2,1-3H3,(H,12,13)

InChIKey

KWATYFKNNFFFSH-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-isothiocyanatobutyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 230.1089 Da
Monoisotopic Mass: 3.0
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]+	231.11618	157.0
[M+Na]+	253.09812	163.5
[M+NH4]+	248.14272	162.9
[M+K]+	269.07206	156.9
[M-H]-	229.10162	155.8
[M+Na-2H]-	251.08357	158.3
[M]+	230.10835	157.6
[M]-	230.10945	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe