CID 3328994

Nsc321206

Structural Information

Molecular Formula
C13H12N4S2
SMILES
CSC(=S)NN=C(C1=CC=CC=N1)C2=CC=CC=N2
InChI
InChI=1S/C13H12N4S2/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11/h2-9H,1H3,(H,17,18)
InChIKey
ITTZCLOWGTWIRZ-UHFFFAOYSA-N
Compound name
methyl N-(dipyridin-2-ylmethylideneamino)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

288.05035 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05763 160.7
[M+Na]+ 311.03957 167.6
[M-H]- 287.04307 165.4
[M+NH4]+ 306.08417 174.1
[M+K]+ 327.01351 161.1
[M+H-H2O]+ 271.04761 151.8
[M+HCOO]- 333.04855 173.8
[M+CH3COO]- 347.06420 171.0
[M+Na-2H]- 309.02502 164.1
[M]+ 288.04980 160.9
[M]- 288.05090 160.9
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