CID 5152762

N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-n-butyl-2-chloroacetamide

Structural Information

Molecular Formula
C13H21ClN4O3
SMILES
CCCCN(C1=C(N(C(=O)NC1=O)CCC)N)C(=O)CCl
InChI
InChI=1S/C13H21ClN4O3/c1-3-5-7-17(9(19)8-14)10-11(15)18(6-4-2)13(21)16-12(10)20/h3-8,15H2,1-2H3,(H,16,20,21)
InChIKey
GGLVBFJXJFVEQO-UHFFFAOYSA-N
Compound name
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

316.13022 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.137496 171.8
[M+Na]+ 339.119438 180.2
[M-H]- 315.122944 172.7
[M+NH4]+ 334.164043 184.3
[M+K]+ 355.093378 175.8
[M+H-H2O]+ 299.127480 164.3
[M+HCOO]- 361.128421 188.5
[M+CH3COO]- 375.144071 211.7
[M+Na-2H]- 337.104886 171.9
[M]+ 316.12967142 176.0
[M]- 316.13076858 176.0
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