CID 3000363

5-ethept-s

Structural Information

Molecular Formula
C15H18N2O3S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O3S2/c1-2-12-13(19)16-15(21)17(10-20-9-8-18)14(12)22-11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3,(H,16,19,21)
InChIKey
RWJRIHCLPVTQCF-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

338.0759 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08318 172.1
[M+Na]+ 361.06512 181.2
[M-H]- 337.06862 173.5
[M+NH4]+ 356.10972 182.8
[M+K]+ 377.03906 172.6
[M+H-H2O]+ 321.07316 164.4
[M+HCOO]- 383.07410 180.9
[M+CH3COO]- 397.08975 202.9
[M+Na-2H]- 359.05057 171.5
[M]+ 338.07535 175.9
[M]- 338.07645 175.9
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