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]+ 323.10600 171.4
[M+Na]+ 345.08794 181.7
[M-H]- 321.09144 175.1
[M+NH4]+ 340.13254 183.4
[M+K]+ 361.06188 176.4
[M+H-H2O]+ 305.09598 162.9
[M+HCOO]- 367.09692 187.2
[M+CH3COO]- 381.11257 204.3
[M+Na-2H]- 343.07339 172.1
[M]+ 322.09817 178.3
[M]- 322.09927 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.