CID 1420565

477330-88-4

Structural Information

Molecular Formula
C23H20BrN5O3S
SMILES
COC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)OC
InChI
InChI=1S/C23H20BrN5O3S/c1-31-19-10-17(11-20(12-19)32-2)26-21(30)14-33-23-28-27-22(15-4-3-9-25-13-15)29(23)18-7-5-16(24)6-8-18/h3-13H,14H2,1-2H3,(H,26,30)
InChIKey
RMWLDQHACTWCLN-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.047 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.05428 206.3
[M+Na]+ 548.03622 211.7
[M+NH4]+ 543.08082 208.4
[M+K]+ 564.01016 210.4
[M-H]- 524.03972 210.3
[M+Na-2H]- 546.02167 212.4
[M]+ 525.04645 207.5
[M]- 525.04755 207.5
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.