CID 453731

5-iprhept

Structural Information

Molecular Formula
C16H20N2O4S
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O4S/c1-11(2)13-14(20)17-16(21)18(10-22-9-8-19)15(13)23-12-6-4-3-5-7-12/h3-7,11,19H,8-10H2,1-2H3,(H,17,20,21)
InChIKey
SKRGZCVXYHATRB-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

336.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12166 175.7
[M+Na]+ 359.10360 183.9
[M-H]- 335.10710 177.5
[M+NH4]+ 354.14820 186.1
[M+K]+ 375.07754 178.1
[M+H-H2O]+ 319.11164 167.3
[M+HCOO]- 381.11258 188.8
[M+CH3COO]- 395.12823 204.6
[M+Na-2H]- 357.08905 175.3
[M]+ 336.11383 180.1
[M]- 336.11493 180.1
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.