CID 12205687

6-chloro-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C7H6ClN3O2
SMILES
CN1C(=C(C(=O)N(C1=O)C)C#N)Cl
InChI
InChI=1S/C7H6ClN3O2/c1-10-5(8)4(3-9)6(12)11(2)7(10)13/h1-2H3
InChIKey
KTMMEWQJKQBEAK-UHFFFAOYSA-N
Compound name
4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

199.01485 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.022126 132.7
[M+Na]+ 222.004068 147.3
[M-H]- 198.007574 134.4
[M+NH4]+ 217.048673 149.2
[M+K]+ 237.978008 143.8
[M+H-H2O]+ 182.012110 120.4
[M+HCOO]- 244.013051 148.1
[M+CH3COO]- 258.028701 196.0
[M+Na-2H]- 219.989516 137.6
[M]+ 199.01430142 132.2
[M]- 199.01539858 132.2
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