CID 9579490

127142-39-6

Structural Information

Molecular Formula
C15H14Cl2N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=C(C=CC(=C1)Cl)Cl)/C2=CC=CC=N2
InChI
InChI=1S/C15H14Cl2N6S2/c1-9(12-4-2-3-7-18-12)20-22-15(25)23-21-14(24)19-13-8-10(16)5-6-11(13)17/h2-8H,1H3,(H2,19,21,24)(H2,22,23,25)/b20-9+
InChIKey
JJPMEQJDPDXZFN-AWQFTUOYSA-N
Compound name
1-(2,5-dichlorophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.00986 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01714 187.6
[M+Na]+ 434.99908 192.8
[M-H]- 411.00258 193.0
[M+NH4]+ 430.04368 198.0
[M+K]+ 450.97302 184.1
[M+H-H2O]+ 395.00712 180.7
[M+HCOO]- 457.00806 193.7
[M+CH3COO]- 471.02371 228.8
[M+Na-2H]- 432.98453 189.3
[M]+ 412.00931 188.6
[M]- 412.01041 188.6
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.