CID 6391021

76855-01-1

Structural Information

Molecular Formula
C4H4ClNS
SMILES
C(/C=C/Cl)SC#N
InChI
InChI=1S/C4H4ClNS/c5-2-1-3-7-4-6/h1-2H,3H2/b2-1+
InChIKey
KLFSZAVVJVHPTD-OWOJBTEDSA-N
Compound name
[(E)-3-chloroprop-2-enyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

132.9753 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.98258 124.2
[M+Na]+ 155.96452 135.6
[M-H]- 131.96802 126.4
[M+NH4]+ 151.00912 145.8
[M+K]+ 171.93846 132.6
[M+H-H2O]+ 115.97256 114.8
[M+HCOO]- 177.97350 136.4
[M+CH3COO]- 191.98915 182.3
[M+Na-2H]- 153.94997 128.5
[M]+ 132.97475 122.8
[M]- 132.97585 122.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe