CID 10988999

8-desethyl etodolac

Structural Information

Molecular Formula
C15H17NO3
SMILES
CCC1(C2=C(CCO1)C3=CC=CC=C3N2)CC(=O)O
InChI
InChI=1S/C15H17NO3/c1-2-15(9-13(17)18)14-11(7-8-19-15)10-5-3-4-6-12(10)16-14/h3-6,16H,2,7-9H2,1H3,(H,17,18)
InChIKey
OVKMSIKSGLLUIS-UHFFFAOYSA-N
Compound name
2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

259.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12813 158.3
[M+Na]+ 282.11007 170.3
[M+NH4]+ 277.15467 167.6
[M+K]+ 298.08401 164.4
[M-H]- 258.11357 160.4
[M+Na-2H]- 280.09552 162.7
[M]+ 259.12030 160.7
[M]- 259.12140 160.7
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