CID 15958516

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

Structural Information

Molecular Formula
C19H14N2O3
SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C4=CC(=NO4)C(=O)O
InChI
InChI=1S/C19H14N2O3/c22-19(23)16-10-18(24-20-16)15-12-21(11-13-6-2-1-3-7-13)17-9-5-4-8-14(15)17/h1-10,12H,11H2,(H,22,23)
InChIKey
HDCGBDTUCWMBBX-UHFFFAOYSA-N
Compound name
5-(1-benzylindol-3-yl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.10043 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10771 171.5
[M+Na]+ 341.08965 181.4
[M-H]- 317.09315 180.5
[M+NH4]+ 336.13425 185.4
[M+K]+ 357.06359 177.1
[M+H-H2O]+ 301.09769 163.2
[M+HCOO]- 363.09863 193.0
[M+CH3COO]- 377.11428 183.7
[M+Na-2H]- 339.07510 174.1
[M]+ 318.09988 175.5
[M]- 318.10098 175.5
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.