CID 15958515

5-(1-ethylindol-3-yl)isoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C14H12N2O3
SMILES
CCN1C=C(C2=CC=CC=C21)C3=CC(=NO3)C(=O)O
InChI
InChI=1S/C14H12N2O3/c1-2-16-8-10(9-5-3-4-6-12(9)16)13-7-11(14(17)18)15-19-13/h3-8H,2H2,1H3,(H,17,18)
InChIKey
CPSJOPIDCJGUJX-UHFFFAOYSA-N
Compound name
5-(1-ethylindol-3-yl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.08478 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09206 155.0
[M+Na]+ 279.07400 165.9
[M-H]- 255.07750 161.0
[M+NH4]+ 274.11860 172.1
[M+K]+ 295.04794 163.2
[M+H-H2O]+ 239.08204 148.2
[M+HCOO]- 301.08298 177.0
[M+CH3COO]- 315.09863 168.5
[M+Na-2H]- 277.05945 158.4
[M]+ 256.08423 159.9
[M]- 256.08533 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

literature stripe

Patent stripe

No patent data available for this compound.