CID 1389359

477329-23-0

Structural Information

Molecular Formula
C22H18BrN5O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H18BrN5O2S/c1-30-19-10-6-17(7-11-19)25-20(29)14-31-22-27-26-21(15-3-2-12-24-13-15)28(22)18-8-4-16(23)5-9-18/h2-13H,14H2,1H3,(H,25,29)
InChIKey
WXBFRRFEMMSVRR-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.03647 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.043746 195.3
[M+Na]+ 518.025688 206.4
[M-H]- 494.029194 206.1
[M+NH4]+ 513.070293 203.3
[M+K]+ 533.999628 192.4
[M+H-H2O]+ 478.033730 191.7
[M+HCOO]- 540.034671 209.3
[M+CH3COO]- 554.050321 205.9
[M+Na-2H]- 516.011136 198.0
[M]+ 495.03592142 217.5
[M]- 495.03701858 217.5
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.