CID 3079563

Brn 4577702

Structural Information

Molecular Formula
C22H15ClN4S
SMILES
C1=CC=C(C=C1)C2=C(NC3=C2C=C(C=C3)Cl)C4=NNC(=S)N4C5=CC=CC=C5
InChI
InChI=1S/C22H15ClN4S/c23-15-11-12-18-17(13-15)19(14-7-3-1-4-8-14)20(24-18)21-25-26-22(28)27(21)16-9-5-2-6-10-16/h1-13,24H,(H,26,28)
InChIKey
UNHVQHPSXPJQJB-UHFFFAOYSA-N
Compound name
3-(5-chloro-3-phenyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0706 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07788 193.5
[M+Na]+ 425.05982 207.2
[M-H]- 401.06332 201.7
[M+NH4]+ 420.10442 204.2
[M+K]+ 441.03376 195.7
[M+H-H2O]+ 385.06786 184.5
[M+HCOO]- 447.06880 203.4
[M+CH3COO]- 461.08445 203.4
[M+Na-2H]- 423.04527 191.9
[M]+ 402.07005 196.7
[M]- 402.07115 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.