CID 116403

4-chlorobutyl thiocyanate

Structural Information

Molecular Formula
C5H8ClNS
SMILES
C(CCCl)CSC#N
InChI
InChI=1S/C5H8ClNS/c6-3-1-2-4-8-5-7/h1-4H2
InChIKey
RTDSLKLCOSEZTI-UHFFFAOYSA-N
Compound name
4-chlorobutyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.00659 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.01387 127.4
[M+Na]+ 171.99581 138.0
[M-H]- 147.99931 129.4
[M+NH4]+ 167.04041 148.4
[M+K]+ 187.96975 135.4
[M+H-H2O]+ 132.00385 117.7
[M+HCOO]- 194.00479 139.1
[M+CH3COO]- 208.02044 186.4
[M+Na-2H]- 169.98126 131.4
[M]+ 149.00604 127.0
[M]- 149.00714 127.0
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