CID 995296

477318-68-6

Structural Information

Molecular Formula
C23H20BrN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)C4=CC=NC=C4
InChI
InChI=1S/C23H20BrN5OS/c1-15-3-6-18(7-4-15)29-22(17-9-11-25-12-10-17)27-28-23(29)31-14-21(30)26-20-8-5-16(2)13-19(20)24/h3-13H,14H2,1-2H3,(H,26,30)
InChIKey
WMGQJQSRQUJPDL-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0572 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06448 198.1
[M+Na]+ 516.04642 210.0
[M-H]- 492.04992 209.1
[M+NH4]+ 511.09102 206.6
[M+K]+ 532.02036 195.1
[M+H-H2O]+ 476.05446 194.6
[M+HCOO]- 538.05540 211.6
[M+CH3COO]- 552.07105 208.8
[M+Na-2H]- 514.03187 199.3
[M]+ 493.05665 219.9
[M]- 493.05775 219.9
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.