CID 58591952

Tert-butyl 4-isothiocyanatopiperidine-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂S

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)N=C=S

InChI

InChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-4-9(5-7-13)12-8-16/h9H,4-7H2,1-3H3

InChIKey

NBTBCHWGKWWZDX-UHFFFAOYSA-N

Compound name

tert-butyl 4-isothiocyanatopiperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 242.1089 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]+	243.116176	156.4
[M+Na]+	265.098118	161.5
[M-H]-	241.101624	159.2
[M+NH4]+	260.142723	173.6
[M+K]+	281.072058	159.7
[M+H-H2O]+	225.106160	149.7
[M+HCOO]-	287.107101	170.4
[M+CH3COO]-	301.122751	193.3
[M+Na-2H]-	263.083566	157.4
[M]+	242.10835142	156.3
[M]-	242.10944858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe