CID 68898

Acefylline clofibrol

Structural Information

Molecular Formula
C19H21ClN4O5
SMILES
CC(C)(COC(=O)CN1C=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)10-28-14(25)9-24-11-21-16-15(24)17(26)23(4)18(27)22(16)3/h5-8,11H,9-10H2,1-4H3
InChIKey
ICVMNUSJJHSLLM-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenoxy)-2-methylpropyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

420.12006 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12734 195.6
[M+Na]+ 443.10928 210.2
[M+NH4]+ 438.15388 199.2
[M+K]+ 459.08322 207.0
[M-H]- 419.11278 195.2
[M+Na-2H]- 441.09473 200.3
[M]+ 420.11951 197.7
[M]- 420.12061 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe