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

4
Patents

230.06914 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07642 153.8
[M+Na]+ 253.05836 168.2
[M+NH4]+ 248.10296 161.3
[M+K]+ 269.03230 166.2
[M-H]- 229.06186 164.6
[M+Na-2H]- 251.04381 163.1
[M]+ 230.06859 159.9
[M]- 230.06969 159.9
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

patents stripe