CID 63382059

3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

Structural Information

Molecular Formula
C12H12N2O4
SMILES
COCCC1=NN=C(O1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C12H12N2O4/c1-17-6-5-10-13-14-11(18-10)8-3-2-4-9(7-8)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKey
UMRQRZYJVCNJTC-UHFFFAOYSA-N
Compound name
3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 152.6
[M+Na]+ 271.068928 161.1
[M-H]- 247.072434 156.5
[M+NH4]+ 266.113533 166.8
[M+K]+ 287.042868 159.8
[M+H-H2O]+ 231.076970 144.5
[M+HCOO]- 293.077911 173.4
[M+CH3COO]- 307.093561 189.4
[M+Na-2H]- 269.054376 156.8
[M]+ 248.07916142 156.6
[M]- 248.08025858 156.6
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.