CID 41109

Etofylline clofibrate

Structural Information

Molecular Formula
C19H21ClN4O5
SMILES
CC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
InChIKey
KYAKGJDISSNVPZ-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

3436
Patents

420.12006 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12734 197.1
[M+Na]+ 443.10928 209.5
[M-H]- 419.11278 201.3
[M+NH4]+ 438.15388 206.1
[M+K]+ 459.08322 204.3
[M+H-H2O]+ 403.11732 187.6
[M+HCOO]- 465.11826 210.1
[M+CH3COO]- 479.13391 224.7
[M+Na-2H]- 441.09473 199.1
[M]+ 420.11951 208.7
[M]- 420.12061 208.7
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