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 185.4
[M+Na]+ 393.08794 192.3
[M-H]- 369.09144 192.3
[M+NH4]+ 388.13254 194.8
[M+K]+ 409.06188 188.7
[M+H-H2O]+ 353.09598 176.4
[M+HCOO]- 415.09692 199.6
[M+CH3COO]- 429.11257 210.7
[M+Na-2H]- 391.07339 184.7
[M]+ 370.09817 190.9
[M]- 370.09927 190.9
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.