CID 25219293

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

Structural Information

Molecular Formula
C12H10N2O3
SMILES
C1CC1C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C12H10N2O3/c15-12(16)9-5-1-7(2-6-9)10-13-11(17-14-10)8-3-4-8/h1-2,5-6,8H,3-4H2,(H,15,16)
InChIKey
VNTDAESCEVFXGZ-UHFFFAOYSA-N
Compound name
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

230.06914 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 150.5
[M+Na]+ 253.058358 161.1
[M-H]- 229.061864 158.3
[M+NH4]+ 248.102963 160.7
[M+K]+ 269.032298 157.8
[M+H-H2O]+ 213.066400 142.5
[M+HCOO]- 275.067341 171.5
[M+CH3COO]- 289.082991 163.0
[M+Na-2H]- 251.043806 154.7
[M]+ 230.06859142 154.2
[M]- 230.06968858 154.2
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

patents stripe