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 200.2
[M+Na]+ 545.03658 209.6
[M-H]- 521.04008 210.8
[M+NH4]+ 540.08118 206.5
[M+K]+ 561.01052 195.3
[M+H-H2O]+ 505.04462 196.0
[M+HCOO]- 567.04556 213.9
[M+CH3COO]- 581.06121 209.8
[M+Na-2H]- 543.02203 202.7
[M]+ 522.04681 220.8
[M]- 522.04791 220.8
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.