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

literature stripe

Patent stripe

patents stripe