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
4
Annotation Hits

0
References

35
Patents

420.12006 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.127336 197.1
[M+Na]+ 443.109278 209.5
[M-H]- 419.112784 201.3
[M+NH4]+ 438.153883 206.1
[M+K]+ 459.083218 204.3
[M+H-H2O]+ 403.117320 187.6
[M+HCOO]- 465.118261 210.1
[M+CH3COO]- 479.133911 224.7
[M+Na-2H]- 441.094726 199.1
[M]+ 420.11951142 208.7
[M]- 420.12060858 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