CID 9579491

127142-43-2

Structural Information

Molecular Formula
C15H13Cl3N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC(=C(C=C1Cl)Cl)Cl)/C2=CC=CC=N2
InChI
InChI=1S/C15H13Cl3N6S2/c1-8(12-4-2-3-5-19-12)21-23-15(26)24-22-14(25)20-13-7-10(17)9(16)6-11(13)18/h2-7H,1H3,(H2,20,22,25)(H2,23,24,26)/b21-8+
InChIKey
UFAJOETWSOYHSY-ODCIPOBUSA-N
Compound name
1-[(E)-1-pyridin-2-ylethylideneamino]-3-[(2,4,5-trichlorophenyl)carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.97086 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.97814 193.3
[M+Na]+ 468.96008 198.8
[M-H]- 444.96358 197.9
[M+NH4]+ 464.00468 202.8
[M+K]+ 484.93402 190.1
[M+H-H2O]+ 428.96812 187.6
[M+HCOO]- 490.96906 194.3
[M+CH3COO]- 504.98471 233.9
[M+Na-2H]- 466.94553 193.3
[M]+ 445.97031 194.9
[M]- 445.97141 194.9
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.