CID 12031315

[(4-chlorobut-2-yn-1-yl)sulfanyl]carbonitrile

Structural Information

Molecular Formula
C5H4ClNS
SMILES
C(C#CCCl)SC#N
InChI
InChI=1S/C5H4ClNS/c6-3-1-2-4-8-5-7/h3-4H2
InChIKey
SIVMBZMEIODFSN-UHFFFAOYSA-N
Compound name
4-chlorobut-2-ynyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

144.9753 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.98258 144.0
[M+Na]+ 167.96452 152.6
[M+NH4]+ 163.00912 145.8
[M+K]+ 183.93846 141.5
[M-H]- 143.96802 133.3
[M+Na-2H]- 165.94997 143.2
[M]+ 144.97475 141.4
[M]- 144.97585 141.4
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