CID 9554761

1-(2-chlorophenyl)-3-[[(e)-1-(2-pyridyl)ethylideneamino]carbamothioylamino]thiourea

Structural Information

Molecular Formula
C15H15ClN6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC=CC=C1Cl)/C2=CC=CC=N2
InChI
InChI=1S/C15H15ClN6S2/c1-10(12-7-4-5-9-17-12)19-21-15(24)22-20-14(23)18-13-8-3-2-6-11(13)16/h2-9H,1H3,(H2,18,20,23)(H2,21,22,24)/b19-10+
InChIKey
YYLKOELWSMRYHV-VXLYETTFSA-N
Compound name
1-(2-chlorophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
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

literature stripe

Patent stripe

patents stripe