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

Adduct m/z Predicted CCS (Ų)
[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
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.