CID 26575

2-chloro-3-isothiocyanato-1-propene

Structural Information

Molecular Formula
C4H4ClNS
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

184
Patents

132.9753 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe