CID 54253

78613-16-8

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
C1=CC=C(C=C1)C(CC2=NN=C(O2)SCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3S/c21-17(22)12-24-18-20-19-16(23-18)11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22)
InChIKey
JEYFDNUXHGCEPA-UHFFFAOYSA-N
Compound name
2-[[5-(2,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.08817 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.095446 177.8
[M+Na]+ 363.077388 184.6
[M-H]- 339.080894 184.5
[M+NH4]+ 358.121993 188.3
[M+K]+ 379.051328 180.6
[M+H-H2O]+ 323.085430 169.0
[M+HCOO]- 385.086371 192.2
[M+CH3COO]- 399.102021 187.8
[M+Na-2H]- 361.062836 178.1
[M]+ 340.08762142 181.2
[M]- 340.08871858 181.2
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.