CID 452931

E-hepu

Structural Information

Molecular Formula
C15H18N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O4S/c1-2-12-13(19)16-15(20)17(10-21-9-8-18)14(12)22-11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3,(H,16,19,20)
InChIKey
KVWORNUPJJABFD-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

322.09872 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10600 171.6
[M+Na]+ 345.08794 180.6
[M-H]- 321.09144 173.5
[M+NH4]+ 340.13254 182.6
[M+K]+ 361.06188 174.3
[M+H-H2O]+ 305.09598 163.1
[M+HCOO]- 367.09692 186.0
[M+CH3COO]- 381.11257 200.7
[M+Na-2H]- 343.07339 172.6
[M]+ 322.09817 176.2
[M]- 322.09927 176.2
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

patents stripe