CID 58035963

Cyanomethyl methyl(4-pyridyl)carbamodithioate

Structural Information

Molecular Formula
C9H9N3S2
SMILES
CN(C1=CC=NC=C1)C(=S)SCC#N
InChI
InChI=1S/C9H9N3S2/c1-12(9(13)14-7-4-10)8-2-5-11-6-3-8/h2-3,5-6H,7H2,1H3
InChIKey
URLWWHOJXDIKQC-UHFFFAOYSA-N
Compound name
cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

223
Patents

223.02379 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03107 152.8
[M+Na]+ 246.01301 161.9
[M-H]- 222.01651 156.4
[M+NH4]+ 241.05761 169.0
[M+K]+ 261.98695 159.0
[M+H-H2O]+ 206.02105 139.3
[M+HCOO]- 268.02199 162.3
[M+CH3COO]- 282.03764 201.8
[M+Na-2H]- 243.99846 153.7
[M]+ 223.02324 149.8
[M]- 223.02434 149.8
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