CID 82034

2,6-dichlorobenzyl thiocyanate

Structural Information

Molecular Formula
C8H5Cl2NS
SMILES
C1=CC(=C(C(=C1)Cl)CSC#N)Cl
InChI
InChI=1S/C8H5Cl2NS/c9-7-2-1-3-8(10)6(7)4-12-5-11/h1-3H,4H2
InChIKey
IBWINXSTXHFYMY-UHFFFAOYSA-N
Compound name
(2,6-dichlorophenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

216.95198 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.959256 143.1
[M+Na]+ 239.941198 156.3
[M-H]- 215.944704 147.4
[M+NH4]+ 234.985803 162.3
[M+K]+ 255.915138 150.1
[M+H-H2O]+ 199.949240 133.7
[M+HCOO]- 261.950181 150.9
[M+CH3COO]- 275.965831 196.1
[M+Na-2H]- 237.926646 145.8
[M]+ 216.95143142 143.0
[M]- 216.95252858 143.0
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