CID 27861

Indomethacin ethyl ester

Structural Information

Molecular Formula
C21H20ClNO4
SMILES
CCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C21H20ClNO4/c1-4-27-20(24)12-17-13(2)23(19-10-9-16(26-3)11-18(17)19)21(25)14-5-7-15(22)8-6-14/h5-11H,4,12H2,1-3H3
InChIKey
COIRSVPTDJIIKY-UHFFFAOYSA-N
Compound name
ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

164
Patents

385.1081 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11538 189.9
[M+Na]+ 408.09732 200.6
[M-H]- 384.10082 197.3
[M+NH4]+ 403.14192 204.5
[M+K]+ 424.07126 195.1
[M+H-H2O]+ 368.10536 182.2
[M+HCOO]- 430.10630 207.0
[M+CH3COO]- 444.12195 219.2
[M+Na-2H]- 406.08277 189.3
[M]+ 385.10755 200.0
[M]- 385.10865 200.0
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