CID 5025211

1,3-dimethylorotic acid

Structural Information

Molecular Formula
C7H8N2O4
SMILES
CN1C(=CC(=O)N(C1=O)C)C(=O)O
InChI
InChI=1S/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)
InChIKey
ZXDYFTWNWCMEOS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2,6-dioxopyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

184.0484 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.05568 131.4
[M+Na]+ 207.03762 143.4
[M-H]- 183.04112 132.6
[M+NH4]+ 202.08222 148.7
[M+K]+ 223.01156 141.6
[M+H-H2O]+ 167.04566 125.3
[M+HCOO]- 229.04660 153.0
[M+CH3COO]- 243.06225 179.7
[M+Na-2H]- 205.02307 136.3
[M]+ 184.04785 134.4
[M]- 184.04895 134.4
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