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]+ 365.13750 184.3
[M+Na]+ 387.11944 192.2
[M-H]- 363.12294 188.2
[M+NH4]+ 382.16404 194.3
[M+K]+ 403.09338 186.3
[M+H-H2O]+ 347.12748 175.1
[M+HCOO]- 409.12842 201.0
[M+CH3COO]- 423.14407 219.4
[M+Na-2H]- 385.10489 185.1
[M]+ 364.12967 187.7
[M]- 364.13077 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.