CID 3041624

Ml 1023

Structural Information

Molecular Formula
C17H17ClN4O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H17ClN4O5/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)7-8-26-13(23)9-27-12-5-3-11(18)4-6-12/h3-6,10H,7-9H2,1-2H3
InChIKey
BGOGEMRVZPZNIH-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.08875 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09603 186.3
[M+Na]+ 415.07797 199.3
[M-H]- 391.08147 190.3
[M+NH4]+ 410.12257 196.4
[M+K]+ 431.05191 193.9
[M+H-H2O]+ 375.08601 176.4
[M+HCOO]- 437.08695 201.6
[M+CH3COO]- 451.10260 218.5
[M+Na-2H]- 413.06342 188.1
[M]+ 392.08820 197.7
[M]- 392.08930 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

No patent data available for this compound.