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 198.2
[M+Na]+ 523.01986 207.4
[M+NH4]+ 518.06446 202.6
[M+K]+ 538.99380 203.6
[M-H]- 499.02336 203.7
[M+Na-2H]- 521.00531 206.9
[M]+ 500.03009 200.7
[M]- 500.03119 200.7
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.