CID 2797541

4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

Structural Information

Molecular Formula
C12H11N3O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NOC(=N2)CCCC(=O)O
InChI
InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKey
LQQYZJRCWBRIMW-UHFFFAOYSA-N
Compound name
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

277.0699 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07718 158.7
[M+Na]+ 300.05912 165.3
[M-H]- 276.06262 162.7
[M+NH4]+ 295.10372 170.5
[M+K]+ 316.03306 159.6
[M+H-H2O]+ 260.06716 154.8
[M+HCOO]- 322.06810 180.3
[M+CH3COO]- 336.08375 188.6
[M+Na-2H]- 298.04457 165.1
[M]+ 277.06935 159.6
[M]- 277.07045 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe