CID 3001224

Chembl46345

Structural Information

Molecular Formula
C21H17N5S2
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h1-14H,(H,25,28)(H2,22,23,27)
InChIKey
DKZXSGMTPYBWHA-UHFFFAOYSA-N
Compound name
1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

403.09253 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09981 188.7
[M+Na]+ 426.08175 197.7
[M-H]- 402.08525 196.7
[M+NH4]+ 421.12635 197.0
[M+K]+ 442.05569 186.6
[M+H-H2O]+ 386.08979 179.8
[M+HCOO]- 448.09073 200.5
[M+CH3COO]- 462.10638 197.3
[M+Na-2H]- 424.06720 189.9
[M]+ 403.09198 187.1
[M]- 403.09308 187.1
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.