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

34
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 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

No literature data available for this compound.

Patent stripe

patents stripe