CID 1568120

477330-64-6

Structural Information

Molecular Formula
C25H17BrN4OS
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CC=NC=C5
InChI
InChI=1S/C25H17BrN4OS/c26-21-7-9-22(10-8-21)30-24(18-11-13-27-14-12-18)28-29-25(30)32-16-23(31)20-6-5-17-3-1-2-4-19(17)15-20/h1-15H,16H2
InChIKey
LPXNTLPOLHVLOL-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.03064 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.03792 201.7
[M+Na]+ 523.01986 214.6
[M-H]- 499.02336 213.2
[M+NH4]+ 518.06446 210.6
[M+K]+ 538.99380 200.0
[M+H-H2O]+ 483.02790 198.7
[M+HCOO]- 545.02884 214.5
[M+CH3COO]- 559.04449 212.5
[M+Na-2H]- 521.00531 205.0
[M]+ 500.03009 224.0
[M]- 500.03119 224.0
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.