CID 23815

7356-55-0

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S₂

SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N=C=S

InChI

InChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2

InChIKey

PMPSZAXEUCIVDC-UHFFFAOYSA-N

Compound name

1-(4-isothiocyanatophenyl)sulfonylpiperidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 36
Patents: 282.04968 Da
Monoisotopic Mass: 3.3
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]+	283.05696	160.5
[M+Na]+	305.03890	170.9
[M+NH4]+	300.08350	168.2
[M+K]+	321.01284	160.9
[M-H]-	281.04240	163.6
[M+Na-2H]-	303.02435	166.7
[M]+	282.04913	163.6
[M]-	282.05023	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe