CID 258130

Nsc86879

Structural Information

Molecular Formula
C12H14N4O4
SMILES
CC1=C(N=C2C(=N1)C(=O)N(C(=O)N2C)C)CCC(=O)O
InChI
InChI=1S/C12H14N4O4/c1-6-7(4-5-8(17)18)14-10-9(13-6)11(19)16(3)12(20)15(10)2/h4-5H2,1-3H3,(H,17,18)
InChIKey
HDKXFTPLTJRHRP-UHFFFAOYSA-N
Compound name
3-(1,3,6-trimethyl-2,4-dioxopteridin-7-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1015 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10878 162.3
[M+Na]+ 301.09072 175.0
[M-H]- 277.09422 161.7
[M+NH4]+ 296.13532 174.2
[M+K]+ 317.06466 170.8
[M+H-H2O]+ 261.09876 153.9
[M+HCOO]- 323.09970 178.9
[M+CH3COO]- 337.11535 201.0
[M+Na-2H]- 299.07617 166.1
[M]+ 278.10095 167.5
[M]- 278.10205 167.5
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.