CID 1977646

578000-53-0

Structural Information

Molecular Formula
C21H13BrCl2N4OS
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H13BrCl2N4OS/c22-15-4-6-16(7-5-15)28-20(14-2-1-9-25-11-14)26-27-21(28)30-12-19(29)13-3-8-17(23)18(24)10-13/h1-11H,12H2
InChIKey
PUJHHKMXRPQGFS-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.9371 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.94438 193.4
[M+Na]+ 540.92632 208.1
[M-H]- 516.92982 203.9
[M+NH4]+ 535.97092 202.8
[M+K]+ 556.90026 192.6
[M+H-H2O]+ 500.93436 190.9
[M+HCOO]- 562.93530 197.4
[M+CH3COO]- 576.95095 204.6
[M+Na-2H]- 538.91177 194.0
[M]+ 517.93655 218.1
[M]- 517.93765 218.1
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.