CID 1886237

476485-99-1

Structural Information

Molecular Formula
C23H18BrClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18BrClN4OS/c1-15-6-12-18(13-7-15)29-22(16-8-10-17(25)11-9-16)27-28-23(29)31-14-21(30)26-20-5-3-2-4-19(20)24/h2-13H,14H2,1H3,(H,26,30)
InChIKey
OZAYCRIUJJXAQV-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.0073 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.01458 203.4
[M+Na]+ 534.99652 210.6
[M+NH4]+ 530.04112 207.5
[M+K]+ 550.97046 207.2
[M-H]- 511.00002 208.8
[M+Na-2H]- 532.98197 210.6
[M]+ 512.00675 205.7
[M]- 512.00785 205.7
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.