CID 42034514

941117-65-3

Structural Information

Molecular Formula
C9H12ClN3O4
SMILES
COCCN1C(=C(C(=O)NC1=O)C(=O)CCl)N
InChI
InChI=1S/C9H12ClN3O4/c1-17-3-2-13-7(11)6(5(14)4-10)8(15)12-9(13)16/h2-4,11H2,1H3,(H,12,15,16)
InChIKey
JKESSSFUCRWDAP-UHFFFAOYSA-N
Compound name
6-amino-5-(2-chloroacetyl)-1-(2-methoxyethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.05164 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05892 151.3
[M+Na]+ 284.04086 162.1
[M-H]- 260.04436 151.4
[M+NH4]+ 279.08546 165.7
[M+K]+ 300.01480 157.7
[M+H-H2O]+ 244.04890 145.0
[M+HCOO]- 306.04984 168.0
[M+CH3COO]- 320.06549 194.1
[M+Na-2H]- 282.02631 154.0
[M]+ 261.05109 155.1
[M]- 261.05219 155.1
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.