CID 1387145

477329-00-3

Structural Information

Molecular Formula
C23H19BrN6O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C23H19BrN6O2S/c1-15(31)26-18-4-6-19(7-5-18)27-21(32)14-33-23-29-28-22(16-10-12-25-13-11-16)30(23)20-8-2-17(24)3-9-20/h2-13H,14H2,1H3,(H,26,31)(H,27,32)
InChIKey
NDMXCUITNIKWRA-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[[4-(4-bromophenyl)-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

522.04736 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.05464 202.4
[M+Na]+ 545.03658 206.5
[M+NH4]+ 540.08118 204.2
[M+K]+ 561.01052 205.9
[M-H]- 521.04008 206.5
[M+Na-2H]- 543.02203 208.9
[M]+ 522.04681 203.3
[M]- 522.04791 203.3
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.