CID 135499579

Nsc635139

Structural Information

Molecular Formula
C12H10ClN3O3
SMILES
COC(=O)C1=C(C(=O)NC(=N1)N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H10ClN3O3/c1-19-11(18)9-8(10(17)16-12(14)15-9)6-2-4-7(13)5-3-6/h2-5H,1H3,(H3,14,15,16,17)
InChIKey
ZHUJLELWTXQIOW-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-(4-chlorophenyl)-6-oxo-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.04108 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04836 158.5
[M+Na]+ 302.03030 169.2
[M-H]- 278.03380 161.9
[M+NH4]+ 297.07490 171.8
[M+K]+ 318.00424 163.6
[M+H-H2O]+ 262.03834 150.8
[M+HCOO]- 324.03928 175.2
[M+CH3COO]- 338.05493 196.8
[M+Na-2H]- 300.01575 162.1
[M]+ 279.04053 160.3
[M]- 279.04163 160.3
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.