CID 12272838

8-methyl etodolac

Structural Information

Molecular Formula
C16H19NO3
SMILES
CCC1(C2=C(CCO1)C3=CC=CC(=C3N2)C)CC(=O)O
InChI
InChI=1S/C16H19NO3/c1-3-16(9-13(18)19)15-12(7-8-20-16)11-6-4-5-10(2)14(11)17-15/h4-6,17H,3,7-9H2,1-2H3,(H,18,19)
InChIKey
MXFIBWNLCQBCCN-UHFFFAOYSA-N
Compound name
2-(1-ethyl-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

273.1365 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 162.5
[M+Na]+ 296.12572 174.7
[M+NH4]+ 291.17032 171.6
[M+K]+ 312.09966 168.7
[M-H]- 272.12922 164.6
[M+Na-2H]- 294.11117 166.4
[M]+ 273.13595 164.9
[M]- 273.13705 164.9
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

patents stripe