CID 978833

397291-42-8

Structural Information

Molecular Formula
C26H22BrN3O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC4=C(C=C3)OCCO4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C26H22BrN3O4S/c1-2-32-21-10-8-20(9-11-21)30-25(17-3-6-19(27)7-4-17)28-29-26(30)35-16-22(31)18-5-12-23-24(15-18)34-14-13-33-23/h3-12,15H,2,13-14,16H2,1H3
InChIKey
WWWNBPLSEHKOGP-UHFFFAOYSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.05145 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.05873 215.7
[M+Na]+ 574.04067 225.6
[M-H]- 550.04417 228.7
[M+NH4]+ 569.08527 221.1
[M+K]+ 590.01461 215.8
[M+H-H2O]+ 534.04871 212.8
[M+HCOO]- 596.04965 224.5
[M+CH3COO]- 610.06530 225.1
[M+Na-2H]- 572.02612 215.8
[M]+ 551.05090 239.3
[M]- 551.05200 239.3
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.