CID 1383047

477329-62-7

Structural Information

Molecular Formula
C23H20BrN5O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C23H20BrN5O2S/c1-15-3-8-20(31-2)19(13-15)26-21(30)14-32-23-28-27-22(16-9-11-25-12-10-16)29(23)18-6-4-17(24)5-7-18/h3-13H,14H2,1-2H3,(H,26,30)
InChIKey
YTDUMJIXXOZBLS-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.05212 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.05940 203.0
[M+Na]+ 532.04134 208.8
[M+NH4]+ 527.08594 205.6
[M+K]+ 548.01528 207.1
[M-H]- 508.04484 207.3
[M+Na-2H]- 530.02679 209.5
[M]+ 509.05157 204.4
[M]- 509.05267 204.4
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.