CID 16227797

929975-78-0

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₂

SMILES

CN1C(=CC(=O)N(C1=O)C)NC2=NCCCCC2

InChI

InChI=1S/C12H18N4O2/c1-15-10(8-11(17)16(2)12(15)18)14-9-6-4-3-5-7-13-9/h8H,3-7H2,1-2H3,(H,13,14)

InChIKey

GHGSRYSWVUWINP-UHFFFAOYSA-N

Compound name

1,3-dimethyl-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.14297 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.150246	155.7
[M+Na]+	273.132188	163.2
[M-H]-	249.135694	160.1
[M+NH4]+	268.176793	168.2
[M+K]+	289.106128	164.7
[M+H-H2O]+	233.140230	145.6
[M+HCOO]-	295.141171	175.0
[M+CH3COO]-	309.156821	197.3
[M+Na-2H]-	271.117636	159.9
[M]+	250.14242142	152.0
[M]-	250.14351858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.