CID 452672

Hept-h

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₄S

SMILES

CC1=C(N(C(=O)NC1=O)COCCO)SC2CCCCC2

InChI

InChI=1S/C14H22N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h11,17H,2-9H2,1H3,(H,15,18,19)

InChIKey

BZCOQGWLGFBFIO-UHFFFAOYSA-N

Compound name

6-cyclohexylsulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 314.13004 Da
Monoisotopic Mass: 1.4
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]+	315.13732	170.7
[M+Na]+	337.11926	177.1
[M-H]-	313.12276	171.5
[M+NH4]+	332.16386	181.8
[M+K]+	353.09320	171.8
[M+H-H2O]+	297.12730	162.6
[M+HCOO]-	359.12824	181.2
[M+CH3COO]-	373.14389	198.9
[M+Na-2H]-	335.10471	169.6
[M]+	314.12949	170.9
[M]-	314.13059	170.9

Literature stripe

literature stripe

Patent stripe

patents stripe