CID 162885

S-(cyanomethyl) o-ethyl carbonodithioate

Structural Information

Molecular Formula
C5H7NOS2
SMILES
CCOC(=S)SCC#N
InChI
InChI=1S/C5H7NOS2/c1-2-7-5(8)9-4-3-6/h2,4H2,1H3
InChIKey
HYURBBIIHCNUSC-UHFFFAOYSA-N
Compound name
O-ethyl cyanomethylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

218
Patents

160.9969 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.00418 135.1
[M+Na]+ 183.98612 144.8
[M-H]- 159.98962 137.2
[M+NH4]+ 179.03072 154.8
[M+K]+ 199.96006 143.5
[M+H-H2O]+ 143.99416 124.0
[M+HCOO]- 205.99510 144.6
[M+CH3COO]- 220.01075 187.7
[M+Na-2H]- 181.97157 135.8
[M]+ 160.99635 133.8
[M]- 160.99745 133.8
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