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]+ 317.13750 171.8
[M+Na]+ 339.11944 180.2
[M-H]- 315.12294 172.7
[M+NH4]+ 334.16404 184.3
[M+K]+ 355.09338 175.8
[M+H-H2O]+ 299.12748 164.3
[M+HCOO]- 361.12842 188.5
[M+CH3COO]- 375.14407 211.7
[M+Na-2H]- 337.10489 171.9
[M]+ 316.12967 176.0
[M]- 316.13077 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