CID 3072106

Brn 4881480

Structural Information

Molecular Formula
C17H13N3O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=NN3)SCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C17H13N3O3S/c21-13(11-4-2-1-3-5-11)9-24-17-18-16(19-20-17)12-6-7-14-15(8-12)23-10-22-14/h1-8H,9-10H2,(H,18,19,20)
InChIKey
KMAYUWKUDSJVAY-UHFFFAOYSA-N
Compound name
2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.06775 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07503 174.5
[M+Na]+ 362.05697 183.9
[M-H]- 338.06047 182.4
[M+NH4]+ 357.10157 185.7
[M+K]+ 378.03091 180.9
[M+H-H2O]+ 322.06501 167.3
[M+HCOO]- 384.06595 187.7
[M+CH3COO]- 398.08160 185.4
[M+Na-2H]- 360.04242 174.7
[M]+ 339.06720 178.4
[M]- 339.06830 178.4
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.