CID 9579480

127142-13-6

Structural Information

Molecular Formula
C15H15ClN6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC(=CC=C1)Cl)/C2=CC=CC=N2
InChI
InChI=1S/C15H15ClN6S2/c1-10(13-7-2-3-8-17-13)19-21-15(24)22-20-14(23)18-12-6-4-5-11(16)9-12/h2-9H,1H3,(H2,18,20,23)(H2,21,22,24)/b19-10+
InChIKey
DKEXNTQPKKSBOD-VXLYETTFSA-N
Compound name
1-(3-chlorophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.04883 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05611 181.2
[M+Na]+ 401.03805 185.6
[M-H]- 377.04155 186.7
[M+NH4]+ 396.08265 192.2
[M+K]+ 417.01199 177.5
[M+H-H2O]+ 361.04609 172.9
[M+HCOO]- 423.04703 192.2
[M+CH3COO]- 437.06268 223.9
[M+Na-2H]- 399.02350 184.4
[M]+ 378.04828 180.6
[M]- 378.04938 180.6
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.