CID 135849854

Brn 5677298

Structural Information

Molecular Formula
C24H19Br2N5O3S
SMILES
CC1=CC=CC=C1NC(=O)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C24H19Br2N5O3S/c1-14-7-5-6-10-19(14)27-23(34)28-20(32)13-35-24-30-29-22(31(24)16-8-3-2-4-9-16)17-11-15(25)12-18(26)21(17)33/h2-12,33H,13H2,1H3,(H2,27,28,32,34)
InChIKey
DFALENSAKKBLGH-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)carbamoyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.9575 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.96478 192.7
[M+Na]+ 637.94672 200.4
[M-H]- 613.95022 202.8
[M+NH4]+ 632.99132 199.1
[M+K]+ 653.92066 184.0
[M+H-H2O]+ 597.95476 197.9
[M+HCOO]- 659.95570 202.0
[M+CH3COO]- 673.97135 201.7
[M+Na-2H]- 635.93217 194.2
[M]+ 614.95695 228.1
[M]- 614.95805 228.1
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.