CID 1968370

1-(4-bromophenyl)-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}ethanone

Structural Information

Molecular Formula
C23H17BrClN3OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17BrClN3OS/c1-15-2-12-20(13-3-15)28-22(17-6-10-19(25)11-7-17)26-27-23(28)30-14-21(29)16-4-8-18(24)9-5-16/h2-13H,14H2,1H3
InChIKey
VMKKPOVDCZBNCH-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.99643 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.00371 198.2
[M+Na]+ 519.98565 211.9
[M-H]- 495.98915 210.4
[M+NH4]+ 515.03025 209.1
[M+K]+ 535.95959 196.5
[M+H-H2O]+ 479.99369 195.8
[M+HCOO]- 541.99463 207.6
[M+CH3COO]- 556.01028 209.8
[M+Na-2H]- 517.97110 198.0
[M]+ 496.99588 222.4
[M]- 496.99698 222.4
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.