CID 453144

E-hepu-dm

Structural Information

Molecular Formula
C17H22N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)COCCO)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H22N2O4S/c1-4-14-15(21)18-17(22)19(10-23-6-5-20)16(14)24-13-8-11(2)7-12(3)9-13/h7-9,20H,4-6,10H2,1-3H3,(H,18,21,22)
InChIKey
BIJQIBCCCCBNON-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

350.13004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13732 180.2
[M+Na]+ 373.11926 190.0
[M-H]- 349.12276 182.5
[M+NH4]+ 368.16386 190.6
[M+K]+ 389.09320 183.4
[M+H-H2O]+ 333.12730 171.8
[M+HCOO]- 395.12824 193.8
[M+CH3COO]- 409.14389 209.2
[M+Na-2H]- 371.10471 178.9
[M]+ 350.12949 186.4
[M]- 350.13059 186.4
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