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

literature stripe

Patent stripe

patents stripe