CID 104071

52083-48-4

Structural Information

Molecular Formula
C11H14N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)O
InChI
InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChIKey
KCQMWMWEALWVLJ-UHFFFAOYSA-N
Compound name
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

266.1015 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.108776 156.9
[M+Na]+ 289.090718 170.0
[M-H]- 265.094224 156.6
[M+NH4]+ 284.135323 171.1
[M+K]+ 305.064658 166.1
[M+H-H2O]+ 249.098760 149.2
[M+HCOO]- 311.099701 176.2
[M+CH3COO]- 325.115351 196.1
[M+Na-2H]- 287.076166 160.2
[M]+ 266.10095142 163.5
[M]- 266.10204858 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe