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

literature stripe

Patent stripe

patents stripe