CID 452955

3-me-hept

Structural Information

Molecular Formula
C15H18N2O4S
SMILES
CC1=C(N(C(=O)N(C1=O)C)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O4S/c1-11-13(19)16(2)15(20)17(10-21-9-8-18)14(11)22-12-6-4-3-5-7-12/h3-7,18H,8-10H2,1-2H3
InChIKey
FGIVEHAQQFWDEV-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-3,5-dimethyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.09872 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.105996 171.4
[M+Na]+ 345.087938 181.7
[M-H]- 321.091444 175.1
[M+NH4]+ 340.132543 183.4
[M+K]+ 361.061878 176.4
[M+H-H2O]+ 305.095980 162.9
[M+HCOO]- 367.096921 187.2
[M+CH3COO]- 381.112571 204.3
[M+Na-2H]- 343.073386 172.1
[M]+ 322.09817142 178.3
[M]- 322.09926858 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.