CID 88421

Thiocyanic acid, trichloromethyl ester

Structural Information

Molecular Formula
C2Cl3NS
SMILES
C(#N)SC(Cl)(Cl)Cl
InChI
InChI=1S/C2Cl3NS/c3-2(4,5)7-1-6
InChIKey
RMUJSHZJFTWGGN-UHFFFAOYSA-N
Compound name
trichloromethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

174.8817 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.88898 133.6
[M+Na]+ 197.87092 145.6
[M-H]- 173.87442 134.9
[M+NH4]+ 192.91552 153.7
[M+K]+ 213.84486 141.6
[M+H-H2O]+ 157.87896 126.5
[M+HCOO]- 219.87990 135.5
[M+CH3COO]- 233.89555 187.6
[M+Na-2H]- 195.85637 137.1
[M]+ 174.88115 131.9
[M]- 174.88225 131.9
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