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 179.9
[M+Na]+ 439.96749 192.7
[M-H]- 415.97099 190.5
[M+NH4]+ 435.01209 192.6
[M+K]+ 455.94143 183.0
[M+H-H2O]+ 399.97553 180.4
[M+HCOO]- 461.97647 191.6
[M+CH3COO]- 475.99212 192.6
[M+Na-2H]- 437.95294 181.3
[M]+ 416.97772 202.7
[M]- 416.97882 202.7
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.