CID 4251458

Tert-butyl n-(6-isothiocyanatohexyl)carbamate

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₂S

SMILES

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

InChI

InChI=1S/C12H22N2O2S/c1-12(2,3)16-11(15)14-9-7-5-4-6-8-13-10-17/h4-9H2,1-3H3,(H,14,15)

InChIKey

CAUSWASKIFYIOV-UHFFFAOYSA-N

Compound name

tert-butyl N-(6-isothiocyanatohexyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.1402 Da
Monoisotopic Mass: 3.7
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]+	259.147476	163.6
[M+Na]+	281.129418	168.0
[M-H]-	257.132924	164.5
[M+NH4]+	276.174023	181.2
[M+K]+	297.103358	165.7
[M+H-H2O]+	241.137460	156.9
[M+HCOO]-	303.138401	181.9
[M+CH3COO]-	317.154051	201.1
[M+Na-2H]-	279.114866	164.9
[M]+	258.13965142	168.6
[M]-	258.14074858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe