CID 4637722

324578-72-5

Structural Information

Molecular Formula
C22H15BrClN3OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Cl)C4=CC(=CC=C4)Br
InChI
InChI=1S/C22H15BrClN3OS/c23-17-6-4-5-16(13-17)21-25-26-22(27(21)19-7-2-1-3-8-19)29-14-20(28)15-9-11-18(24)12-10-15/h1-13H,14H2
InChIKey
LRHCOJSGUUOCGR-UHFFFAOYSA-N
Compound name
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.98077 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.98805 193.7
[M+Na]+ 505.96999 207.0
[M-H]- 481.97349 205.7
[M+NH4]+ 501.01459 204.9
[M+K]+ 521.94393 191.9
[M+H-H2O]+ 465.97803 191.4
[M+HCOO]- 527.97897 203.4
[M+CH3COO]- 541.99462 205.4
[M+Na-2H]- 503.95544 194.7
[M]+ 482.98022 217.1
[M]- 482.98132 217.1
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.