CID 65777

Etofibrate

Structural Information

Molecular Formula
C18H18ClNO5
SMILES
CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
InChIKey
XXRVYAFBUDSLJX-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

88
References

8076
Patents

363.08734 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.094616 180.8
[M+Na]+ 386.076558 187.3
[M-H]- 362.080064 185.9
[M+NH4]+ 381.121163 192.3
[M+K]+ 402.050498 184.1
[M+H-H2O]+ 346.084600 172.5
[M+HCOO]- 408.085541 195.8
[M+CH3COO]- 422.101191 210.7
[M+Na-2H]- 384.062006 184.6
[M]+ 363.08679142 188.3
[M]- 363.08788858 188.3
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