CID 15957809

Schembl6086495

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3CO3)C(C)C)C
InChI
InChI=1S/C18H22N2O4/c1-10(2)15-16(21)19-18(22)20(8-14-9-23-14)17(15)24-13-6-11(3)5-12(4)7-13/h5-7,10,14H,8-9H2,1-4H3,(H,19,21,22)
InChIKey
BUFMOXVWXRJIKM-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenoxy)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

330.15796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 181.2
[M+Na]+ 353.14718 192.9
[M-H]- 329.15068 189.3
[M+NH4]+ 348.19178 186.7
[M+K]+ 369.12112 187.9
[M+H-H2O]+ 313.15522 171.9
[M+HCOO]- 375.15616 199.6
[M+CH3COO]- 389.17181 212.7
[M+Na-2H]- 351.13263 181.8
[M]+ 330.15741 188.5
[M]- 330.15851 188.5
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

patents stripe