CID 5157459

618880-44-7

Structural Information

Molecular Formula
C22H16Br2ClN5OS
SMILES
CC1=CC(=C(C(=C1)Br)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4)Br
InChI
InChI=1S/C22H16Br2ClN5OS/c1-13-10-17(23)20(18(24)11-13)27-19(31)12-32-22-29-28-21(14-6-8-26-9-7-14)30(22)16-4-2-15(25)3-5-16/h2-11H,12H2,1H3,(H,27,31)
InChIKey
LWEURMVWQPDANG-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-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

590.9131 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.92038 194.9
[M+Na]+ 613.90232 192.5
[M+NH4]+ 608.94692 195.9
[M+K]+ 629.87626 196.6
[M-H]- 589.90582 198.1
[M+Na-2H]- 611.88777 197.9
[M]+ 590.91255 195.0
[M]- 590.91365 195.0
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.