CID 1889275

476485-93-5

Structural Information

Molecular Formula
C24H20BrClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)Br)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20BrClN4OS/c1-15-3-10-20(11-4-15)30-23(17-5-8-19(26)9-6-17)28-29-24(30)32-14-22(31)27-21-12-7-18(25)13-16(21)2/h3-13H,14H2,1-2H3,(H,27,31)
InChIKey
LRLYNHRBWFPZHB-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-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

526.02295 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.03023 208.3
[M+Na]+ 549.01217 215.7
[M+NH4]+ 544.05677 212.2
[M+K]+ 564.98611 212.1
[M-H]- 525.01567 213.8
[M+Na-2H]- 546.99762 215.0
[M]+ 526.02240 210.6
[M]- 526.02350 210.6
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.