CID 54254

78613-18-0

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
COC1=CC=C(C=C1)C(CC2=NN=C(O2)SCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C19H18N2O4S/c1-24-15-9-7-14(8-10-15)16(13-5-3-2-4-6-13)11-17-20-21-19(25-17)26-12-18(22)23/h2-10,16H,11-12H2,1H3,(H,22,23)
InChIKey
ZIIGOXHMHGIHGP-UHFFFAOYSA-N
Compound name
2-[[5-[2-(4-methoxyphenyl)-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.09872 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 184.6
[M+Na]+ 393.08794 197.5
[M+NH4]+ 388.13254 190.7
[M+K]+ 409.06188 191.7
[M-H]- 369.09144 189.3
[M+Na-2H]- 391.07339 191.6
[M]+ 370.09817 188.2
[M]- 370.09927 188.2
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.