CID 3000316

Hept-4s

Structural Information

Molecular Formula
C14H16N2O3S2
SMILES
CC1=C(N(C(=O)NC1=S)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3S2/c1-10-12(20)15-14(18)16(9-19-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,20)
InChIKey
OQNIXHQRAHJWEA-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.06024 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06752 168.1
[M+Na]+ 347.04946 177.7
[M-H]- 323.05296 169.7
[M+NH4]+ 342.09406 179.4
[M+K]+ 363.02340 169.3
[M+H-H2O]+ 307.05750 160.6
[M+HCOO]- 369.05844 177.2
[M+CH3COO]- 383.07409 200.0
[M+Na-2H]- 345.03491 167.9
[M]+ 324.05969 171.6
[M]- 324.06079 171.6
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

No patent data available for this compound.