CID 239360

Pyrimidine-4,6-dicarboxylic acid

Structural Information

Molecular Formula
C6H4N2O4
SMILES
C1=C(N=CN=C1C(=O)O)C(=O)O
InChI
InChI=1S/C6H4N2O4/c9-5(10)3-1-4(6(11)12)8-2-7-3/h1-2H,(H,9,10)(H,11,12)
InChIKey
XIEOKRXVAACBHI-UHFFFAOYSA-N
Compound name
pyrimidine-4,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

464
Patents

168.0171 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02438 129.8
[M+Na]+ 191.00632 138.4
[M-H]- 167.00982 128.7
[M+NH4]+ 186.05092 145.9
[M+K]+ 206.98026 137.0
[M+H-H2O]+ 151.01436 123.2
[M+HCOO]- 213.01530 149.0
[M+CH3COO]- 227.03095 172.0
[M+Na-2H]- 188.99177 135.6
[M]+ 168.01655 129.3
[M]- 168.01765 129.3
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