CID 453698

3'-t-buhept

Structural Information

Molecular Formula
C18H24N2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)C(C)(C)C
InChI
InChI=1S/C18H24N2O4S/c1-12-15(22)19-17(23)20(11-24-9-8-21)16(12)25-14-7-5-6-13(10-14)18(2,3)4/h5-7,10,21H,8-9,11H2,1-4H3,(H,19,22,23)
InChIKey
GJKWWQXIQBJBCA-UHFFFAOYSA-N
Compound name
6-(3-tert-butylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

364.1457 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15298 186.4
[M+Na]+ 387.13492 195.2
[M-H]- 363.13842 188.4
[M+NH4]+ 382.17952 196.1
[M+K]+ 403.10886 189.0
[M+H-H2O]+ 347.14296 178.2
[M+HCOO]- 409.14390 198.1
[M+CH3COO]- 423.15955 210.7
[M+Na-2H]- 385.12037 186.3
[M]+ 364.14515 191.8
[M]- 364.14625 191.8
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

No patent data available for this compound.