CID 3791051

618432-00-1

Structural Information

Molecular Formula
C24H19Br2ClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Br)C)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H19Br2ClN4OS/c1-14-3-9-18(10-4-14)31-23(16-5-7-17(27)8-6-16)29-30-24(31)33-13-21(32)28-22-19(25)11-15(2)12-20(22)26/h3-12H,13H2,1-2H3,(H,28,32)
InChIKey
LGMOPJKEIBPKGV-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.9335 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.94078 198.5
[M+Na]+ 626.92272 196.1
[M+NH4]+ 621.96732 199.7
[M+K]+ 642.89666 199.9
[M-H]- 602.92622 202.1
[M+Na-2H]- 624.90817 201.3
[M]+ 603.93295 198.7
[M]- 603.93405 198.7
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.