CID 1418000

477330-83-9

Structural Information

Molecular Formula
C22H17BrN4O2S
SMILES
COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H17BrN4O2S/c1-29-19-10-4-15(5-11-19)20(28)14-30-22-26-25-21(16-3-2-12-24-13-16)27(22)18-8-6-17(23)7-9-18/h2-13H,14H2,1H3
InChIKey
GNENBRSPBRZGIV-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.02557 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.03285 194.1
[M+Na]+ 503.01479 200.9
[M+NH4]+ 498.05939 197.3
[M+K]+ 518.98873 198.9
[M-H]- 479.01829 198.2
[M+Na-2H]- 501.00024 201.4
[M]+ 480.02502 195.7
[M]- 480.02612 195.7
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.