CID 3041230

Brn 0825456

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C)CC(=O)OC
InChI
InChI=1S/C12H15N3O4/c1-6-7(5-8(16)19-4)9-10(13-6)14(2)12(18)15(3)11(9)17/h13H,5H2,1-4H3
InChIKey
QKSGKHATORXZQN-UHFFFAOYSA-N
Compound name
methyl 2-(1,3,6-trimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.10626 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 156.1
[M+Na]+ 288.09548 169.8
[M-H]- 264.09898 157.6
[M+NH4]+ 283.14008 172.2
[M+K]+ 304.06942 166.0
[M+H-H2O]+ 248.10352 149.4
[M+HCOO]- 310.10446 176.5
[M+CH3COO]- 324.12011 196.8
[M+Na-2H]- 286.08093 158.4
[M]+ 265.10571 163.1
[M]- 265.10681 163.1
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.