CID 9579500

127157-39-5

Structural Information

Molecular Formula
C14H13ClN6S2
SMILES
C1=CC=C(C(=C1)NC(=S)NNC(=S)N/N=C/C2=CC=CC=N2)Cl
InChI
InChI=1S/C14H13ClN6S2/c15-11-6-1-2-7-12(11)18-13(22)20-21-14(23)19-17-9-10-5-3-4-8-16-10/h1-9H,(H2,18,20,22)(H2,19,21,23)/b17-9+
InChIKey
DZBKZVTXCRYDJL-RQZCQDPDSA-N
Compound name
1-(2-chlorophenyl)-3-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.03317 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.04045 176.5
[M+Na]+ 387.02239 181.8
[M-H]- 363.02589 182.1
[M+NH4]+ 382.06699 188.1
[M+K]+ 402.99633 173.2
[M+H-H2O]+ 347.03043 168.2
[M+HCOO]- 409.03137 188.8
[M+CH3COO]- 423.04702 220.2
[M+Na-2H]- 385.00784 180.9
[M]+ 364.03262 176.0
[M]- 364.03372 176.0
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.