CID 66423960

95209-81-7

Structural Information

Molecular Formula
C6H5ClN2O4
SMILES
C1=C(C(=O)NC(=O)N1CC(=O)O)Cl
InChI
InChI=1S/C6H5ClN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
InChIKey
PLXFGFUJNILRLI-UHFFFAOYSA-N
Compound name
2-(5-chloro-2,4-dioxopyrimidin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.99379 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00107 132.8
[M+Na]+ 226.98301 144.5
[M-H]- 202.98651 132.2
[M+NH4]+ 222.02761 149.1
[M+K]+ 242.95695 140.2
[M+H-H2O]+ 186.99105 127.5
[M+HCOO]- 248.99199 148.6
[M+CH3COO]- 263.00764 176.8
[M+Na-2H]- 224.96846 138.0
[M]+ 203.99324 135.0
[M]- 203.99434 135.0
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.