CID 700635

2-{[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone

Structural Information

Molecular Formula
C16H12N2O3S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC=CC=C3O
InChI
InChI=1S/C16H12N2O3S/c19-13-9-5-4-8-12(13)15-17-18-16(21-15)22-10-14(20)11-6-2-1-3-7-11/h1-9,19H,10H2
InChIKey
ZESIYWZBVFUUAD-UHFFFAOYSA-N
Compound name
2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.05685 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06413 169.3
[M+Na]+ 335.04607 178.3
[M-H]- 311.04957 176.7
[M+NH4]+ 330.09067 181.3
[M+K]+ 351.02001 174.1
[M+H-H2O]+ 295.05411 160.9
[M+HCOO]- 357.05505 185.3
[M+CH3COO]- 371.07070 180.6
[M+Na-2H]- 333.03152 170.8
[M]+ 312.05630 173.0
[M]- 312.05740 173.0
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.