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]+ 341.09545 177.8
[M+Na]+ 363.07739 184.6
[M-H]- 339.08089 184.5
[M+NH4]+ 358.12199 188.3
[M+K]+ 379.05133 180.6
[M+H-H2O]+ 323.08543 169.0
[M+HCOO]- 385.08637 192.2
[M+CH3COO]- 399.10202 187.8
[M+Na-2H]- 361.06284 178.1
[M]+ 340.08762 181.2
[M]- 340.08872 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.