CID 3072107

Brn 4884927

Structural Information

Molecular Formula
C17H12BrN3O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=NN3)SCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C17H12BrN3O3S/c18-12-4-1-10(2-5-12)13(22)8-25-17-19-16(20-21-17)11-3-6-14-15(7-11)24-9-23-14/h1-7H,8-9H2,(H,19,20,21)
InChIKey
KUWGBBQEDGIHGA-UHFFFAOYSA-N
Compound name
2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.97827 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.98555 181.2
[M+Na]+ 439.96749 185.4
[M+NH4]+ 435.01209 184.7
[M+K]+ 455.94143 187.2
[M-H]- 415.97099 185.1
[M+Na-2H]- 437.95294 183.5
[M]+ 416.97772 182.2
[M]- 416.97882 182.2
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.