CID 16226866

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

Structural Information

Molecular Formula
C17H21ClN4O3
SMILES
CCCCN1C(=C(C(=O)NC1=O)N(CC2=CC=CC=C2)C(=O)CCl)N
InChI
InChI=1S/C17H21ClN4O3/c1-2-3-9-21-15(19)14(16(24)20-17(21)25)22(13(23)10-18)11-12-7-5-4-6-8-12/h4-8H,2-3,9-11,19H2,1H3,(H,20,24,25)
InChIKey
UYMVDRNKGHMUTO-UHFFFAOYSA-N
Compound name
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.13022 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.137496 184.3
[M+Na]+ 387.119438 192.2
[M-H]- 363.122944 188.2
[M+NH4]+ 382.164043 194.3
[M+K]+ 403.093378 186.3
[M+H-H2O]+ 347.127480 175.1
[M+HCOO]- 409.128421 201.0
[M+CH3COO]- 423.144071 219.4
[M+Na-2H]- 385.104886 185.1
[M]+ 364.12967142 187.7
[M]- 364.13076858 187.7
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.