CID 3004854

Nsc659973

Structural Information

Molecular Formula
C17H10Cl2N4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/NC(=S)NC3=C(C=CC(=C3)Cl)Cl)/C#N
InChI
InChI=1S/C17H10Cl2N4S2/c18-11-5-6-12(19)14(7-11)23-17(24)21-9-10(8-20)16-22-13-3-1-2-4-15(13)25-16/h1-7,9H,(H2,21,23,24)/b10-9+
InChIKey
GAJZVLGNAVFYIS-MDZDMXLPSA-N
Compound name
1-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-3-(2,5-dichlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.97238 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.97966 203.4
[M+Na]+ 426.96160 216.1
[M-H]- 402.96510 208.7
[M+NH4]+ 422.00620 216.4
[M+K]+ 442.93554 205.7
[M+H-H2O]+ 386.96964 191.8
[M+HCOO]- 448.97058 205.2
[M+CH3COO]- 462.98623 211.0
[M+Na-2H]- 424.94705 202.0
[M]+ 403.97183 203.1
[M]- 403.97293 203.1
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.