CID 3340418

347890-46-4

Structural Information

Molecular Formula

C₁₁H₂₀N₂O₂S

SMILES

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

InChI

InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-6-4-5-7-12-9-16/h4-8H2,1-3H3,(H,13,14)

InChIKey

SRTMCAQUUMOZJY-UHFFFAOYSA-N

Compound name

tert-butyl N-(5-isothiocyanatopentyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 244.12454 Da
Monoisotopic Mass: 3.4
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]+	245.131816	159.2
[M+Na]+	267.113758	164.0
[M-H]-	243.117264	160.3
[M+NH4]+	262.158363	177.4
[M+K]+	283.087698	162.0
[M+H-H2O]+	227.121800	152.7
[M+HCOO]-	289.122741	177.8
[M+CH3COO]-	303.138391	198.0
[M+Na-2H]-	265.099206	161.0
[M]+	244.12399142	163.8
[M]-	244.12508858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe