CID 5947235

Chembl73007

Structural Information

Molecular Formula
C9H11N3S2
SMILES
C/C(=N\NC(=S)SC)/C1=CC=CC=N1
InChI
InChI=1S/C9H11N3S2/c1-7(11-12-9(13)14-2)8-5-3-4-6-10-8/h3-6H,1-2H3,(H,12,13)/b11-7+
InChIKey
IFRMECQLFGLWCS-YRNVUSSQSA-N
Compound name
methyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

225.03944 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.04672 146.2
[M+Na]+ 248.02866 152.9
[M-H]- 224.03216 149.4
[M+NH4]+ 243.07326 163.7
[M+K]+ 264.00260 148.4
[M+H-H2O]+ 208.03670 138.7
[M+HCOO]- 270.03764 159.8
[M+CH3COO]- 284.05329 192.6
[M+Na-2H]- 246.01411 148.1
[M]+ 225.03889 146.8
[M]- 225.03999 146.8
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.