CID 6477209

1-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

Structural Information

Molecular Formula
C16H11N3O4S
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O4S/c20-14(11-6-8-13(9-7-11)19(21)22)10-24-16-18-17-15(23-16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKey
FUUUTZYOUZRJJX-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.04703 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05431 175.8
[M+Na]+ 364.03625 182.6
[M-H]- 340.03975 184.4
[M+NH4]+ 359.08085 185.9
[M+K]+ 380.01019 174.9
[M+H-H2O]+ 324.04429 170.9
[M+HCOO]- 386.04523 193.8
[M+CH3COO]- 400.06088 200.8
[M+Na-2H]- 362.02170 180.0
[M]+ 341.04648 177.6
[M]- 341.04758 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.