CID 73271

6-carboxymethyluracil

Structural Information

Molecular Formula
C6H6N2O4
SMILES
C1=C(NC(=O)NC1=O)CC(=O)O
InChI
InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
InChIKey
NQAUNZZEYKWTHM-UHFFFAOYSA-N
Compound name
2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

158
Patents

170.03276 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.040036 130.3
[M+Na]+ 193.021978 139.9
[M-H]- 169.025484 128.0
[M+NH4]+ 188.066583 146.0
[M+K]+ 208.995918 136.4
[M+H-H2O]+ 153.030020 124.1
[M+HCOO]- 215.030961 149.0
[M+CH3COO]- 229.046611 169.2
[M+Na-2H]- 191.007426 135.9
[M]+ 170.03221142 128.2
[M]- 170.03330858 128.2
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