CID 26575

14214-31-4

Structural Information

Molecular Formula

SMILES

C=C(CN=C=S)Cl

InChI

InChI=1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2

InChIKey

DGBFPSVUFUDQNA-UHFFFAOYSA-N

Compound name

2-chloro-3-isothiocyanatoprop-1-ene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 142
Patents: 132.9753 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]+	133.98258	125.6
[M+Na]+	155.96452	136.6
[M+NH4]+	151.00912	134.7
[M+K]+	171.93846	127.9
[M-H]-	131.96802	126.3
[M+Na-2H]-	153.94997	129.8
[M]+	132.97475	127.9
[M]-	132.97585	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe