CID 3001225

Chembl43830

Structural Information

Molecular Formula
C21H16ClN5S2
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)NC(=S)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H16ClN5S2/c22-15-8-12-17(13-9-15)24-20(28)23-16-10-6-14(7-11-16)19-25-26-21(29)27(19)18-4-2-1-3-5-18/h1-13H,(H,26,29)(H2,23,24,28)
InChIKey
FYCJSXFDVHDAEF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

437.05356 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06084 195.8
[M+Na]+ 460.04278 205.9
[M-H]- 436.04628 204.0
[M+NH4]+ 455.08738 203.9
[M+K]+ 476.01672 194.0
[M+H-H2O]+ 420.05082 187.4
[M+HCOO]- 482.05176 202.9
[M+CH3COO]- 496.06741 204.1
[M+Na-2H]- 458.02823 195.8
[M]+ 437.05301 196.7
[M]- 437.05411 196.7
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.