CID 3000328

E-epu-sdm

Structural Information

Molecular Formula
C17H22N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H22N2O2S2/c1-5-14-15(20)18-17(22)19(10-21-6-2)16(14)23-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,18,20,22)
InChIKey
OQZISUZIYBKHTQ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(ethoxymethyl)-5-ethyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

350.11227 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11955 176.6
[M+Na]+ 373.10149 187.1
[M-H]- 349.10499 179.8
[M+NH4]+ 368.14609 188.2
[M+K]+ 389.07543 178.5
[M+H-H2O]+ 333.10953 168.8
[M+HCOO]- 395.11047 185.8
[M+CH3COO]- 409.12612 211.4
[M+Na-2H]- 371.08694 173.8
[M]+ 350.11172 182.3
[M]- 350.11282 182.3
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.