CID 3041623

Brn 1235178

Structural Information

Molecular Formula
C23H20Cl2N4O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)C(OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H20Cl2N4O6/c1-27-19-18(20(30)28(2)23(27)32)29(13-26-19)11-12-33-21(31)22(34-16-7-3-14(24)4-8-16)35-17-9-5-15(25)6-10-17/h3-10,13,22H,11-12H2,1-2H3
InChIKey
YPCUCNGLKBAUBG-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2,2-bis(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.076 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.08328 212.4
[M+Na]+ 541.06522 223.9
[M-H]- 517.06872 218.9
[M+NH4]+ 536.10982 217.2
[M+K]+ 557.03916 218.2
[M+H-H2O]+ 501.07326 200.9
[M+HCOO]- 563.07420 220.9
[M+CH3COO]- 577.08985 239.7
[M+Na-2H]- 539.05067 211.5
[M]+ 518.07545 225.6
[M]- 518.07655 225.6
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