CID 3000602

66528-28-7

Structural Information

Molecular Formula
C8H9N3OS2
SMILES
CSC(=S)NNC(=O)C1=CC=NC=C1
InChI
InChI=1S/C8H9N3OS2/c1-14-8(13)11-10-7(12)6-2-4-9-5-3-6/h2-5H,1H3,(H,10,12)(H,11,13)
InChIKey
FZFDBKODIDXCQF-UHFFFAOYSA-N
Compound name
methyl N-(pyridine-4-carbonylamino)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

227.0187 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02598 145.7
[M+Na]+ 250.00792 152.1
[M-H]- 226.01142 147.5
[M+NH4]+ 245.05252 162.3
[M+K]+ 265.98186 147.4
[M+H-H2O]+ 210.01596 138.5
[M+HCOO]- 272.01690 158.4
[M+CH3COO]- 286.03255 188.6
[M+Na-2H]- 247.99337 147.8
[M]+ 227.01815 145.3
[M]- 227.01925 145.3
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

No patent data available for this compound.