CID 3000329

E-bpu-sdm

Structural Information

Molecular Formula
C22H24N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H24N2O2S2/c1-4-19-20(25)23-22(27)24(14-26-13-17-8-6-5-7-9-17)21(19)28-18-11-15(2)10-16(3)12-18/h5-12H,4,13-14H2,1-3H3,(H,23,25,27)
InChIKey
INFFEDXSIJMLBP-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(phenylmethoxymethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

412.12793 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13521 194.3
[M+Na]+ 435.11715 204.1
[M-H]- 411.12065 200.1
[M+NH4]+ 430.16175 202.9
[M+K]+ 451.09109 194.1
[M+H-H2O]+ 395.12519 184.9
[M+HCOO]- 457.12613 203.5
[M+CH3COO]- 471.14178 203.0
[M+Na-2H]- 433.10260 191.9
[M]+ 412.12738 199.1
[M]- 412.12848 199.1
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

No patent data available for this compound.