CID 3000392

E-epu-s

Structural Information

Molecular Formula
C15H18N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC)SC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2S2/c1-3-12-13(18)16-15(20)17(10-19-4-2)14(12)21-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,20)
InChIKey
HAPGQEOFYIIJAE-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

322.08096 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08824 168.8
[M+Na]+ 345.07018 178.8
[M-H]- 321.07368 171.7
[M+NH4]+ 340.11478 181.1
[M+K]+ 361.04412 170.5
[M+H-H2O]+ 305.07822 161.0
[M+HCOO]- 367.07916 178.9
[M+CH3COO]- 381.09481 203.2
[M+Na-2H]- 343.05563 168.3
[M]+ 322.08041 173.1
[M]- 322.08151 173.1
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