CID 1388540

499125-66-5

Structural Information

Molecular Formula
C23H20BrN5OS
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C23H20BrN5OS/c1-2-16-5-9-19(10-6-16)26-21(30)15-31-23-28-27-22(17-4-3-13-25-14-17)29(23)20-11-7-18(24)8-12-20/h3-14H,2,15H2,1H3,(H,26,30)
InChIKey
COGWCFWDQGACIC-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0572 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06448 198.9
[M+Na]+ 516.04642 204.9
[M+NH4]+ 511.09102 202.0
[M+K]+ 532.02036 202.6
[M-H]- 492.04992 203.6
[M+Na-2H]- 514.03187 206.1
[M]+ 493.05665 200.4
[M]- 493.05775 200.4
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.