CID 58709

101670-64-8

Structural Information

Molecular Formula
C4H4ClNS
SMILES
C=CC(N=C=S)Cl
InChI
InChI=1S/C4H4ClNS/c1-2-4(5)6-3-7/h2,4H,1H2
InChIKey
IBJTXFMZFGUXGV-UHFFFAOYSA-N
Compound name
3-chloro-3-isothiocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.9753 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.98258 122.2
[M+Na]+ 155.96452 131.2
[M-H]- 131.96802 124.5
[M+NH4]+ 151.00912 145.8
[M+K]+ 171.93846 127.9
[M+H-H2O]+ 115.97256 118.6
[M+HCOO]- 177.97350 138.5
[M+CH3COO]- 191.98915 173.8
[M+Na-2H]- 153.94997 125.8
[M]+ 132.97475 124.7
[M]- 132.97585 124.7
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

No patent data available for this compound.