CID 136057764

858956-26-0

Structural Information

Molecular Formula
C8H7ClN2O3
SMILES
C1CC1C2=NC(=C(C(=O)N2)Cl)C(=O)O
InChI
InChI=1S/C8H7ClN2O3/c9-4-5(8(13)14)10-6(3-1-2-3)11-7(4)12/h3H,1-2H2,(H,13,14)(H,10,11,12)
InChIKey
BFVDWJIMPJYKGH-UHFFFAOYSA-N
Compound name
5-chloro-2-cyclopropyl-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

214.01453 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.02181 142.7
[M+Na]+ 237.00375 154.8
[M-H]- 213.00725 145.6
[M+NH4]+ 232.04835 153.7
[M+K]+ 252.97769 148.4
[M+H-H2O]+ 197.01179 136.3
[M+HCOO]- 259.01273 158.0
[M+CH3COO]- 273.02838 183.3
[M+Na-2H]- 234.98920 146.7
[M]+ 214.01398 145.8
[M]- 214.01508 145.8
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

patents stripe