CID 116113085

4-isothiocyanatocyclopent-1-ene

Structural Information

Molecular Formula

SMILES

C1C=CCC1N=C=S

InChI

InChI=1S/C6H7NS/c8-5-7-6-3-1-2-4-6/h1-2,6H,3-4H2

InChIKey

ADVUKQADECVWSV-UHFFFAOYSA-N

Compound name

4-isothiocyanatocyclopentene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 125.02992 Da
Monoisotopic Mass: 2.8
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]+	126.03720	123.5
[M+Na]+	148.01914	131.9
[M-H]-	124.02264	128.9
[M+NH4]+	143.06374	148.5
[M+K]+	163.99308	130.1
[M+H-H2O]+	108.02718	118.2
[M+HCOO]-	170.02812	145.9
[M+CH3COO]-	184.04377	171.7
[M+Na-2H]-	146.00459	127.2
[M]+	125.02937	123.6
[M]-	125.03047	123.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.