CID 7127818

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

Structural Information

Molecular Formula
C10H8N2O3
SMILES
CC1=NC(=NO1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C10H8N2O3/c1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
CEBJCUYZEOLQSC-UHFFFAOYSA-N
Compound name
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

230
Patents

204.0535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 140.6
[M+Na]+ 227.042718 150.3
[M-H]- 203.046224 145.0
[M+NH4]+ 222.087323 156.7
[M+K]+ 243.016658 148.8
[M+H-H2O]+ 187.050760 133.2
[M+HCOO]- 249.051701 161.9
[M+CH3COO]- 263.067351 181.2
[M+Na-2H]- 225.028166 145.9
[M]+ 204.05295142 142.6
[M]- 204.05404858 142.6
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

patents stripe