CID 3000397

1-mebzome-6phs-5et2thio u

Structural Information

Molecular Formula
C21H22N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC2=CC=C(C=C2)C)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O2S2/c1-3-18-19(24)22-21(26)23(20(18)27-17-7-5-4-6-8-17)14-25-13-16-11-9-15(2)10-12-16/h4-12H,3,13-14H2,1-2H3,(H,22,24,26)
InChIKey
KOMKSTDMBHWMEQ-UHFFFAOYSA-N
Compound name
5-ethyl-1-[(4-methylphenyl)methoxymethyl]-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

398.11227 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11955 190.2
[M+Na]+ 421.10149 199.8
[M-H]- 397.10499 195.9
[M+NH4]+ 416.14609 199.1
[M+K]+ 437.07543 189.8
[M+H-H2O]+ 381.10953 180.9
[M+HCOO]- 443.11047 199.8
[M+CH3COO]- 457.12612 199.0
[M+Na-2H]- 419.08694 189.0
[M]+ 398.11172 194.3
[M]- 398.11282 194.3
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.