CID 1151680

Smr000117720

Structural Information

Molecular Formula
C23H22N2O3S2
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NC(=CC(=N2)SCC(=O)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3
InChIKey
UCVZLNNJKDOOBO-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

40
Patents

438.10718 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11446 200.7
[M+Na]+ 461.09640 207.9
[M-H]- 437.09990 207.1
[M+NH4]+ 456.14100 207.9
[M+K]+ 477.07034 200.3
[M+H-H2O]+ 421.10444 190.6
[M+HCOO]- 483.10538 209.3
[M+CH3COO]- 497.12103 228.1
[M+Na-2H]- 459.08185 198.3
[M]+ 438.10663 207.0
[M]- 438.10773 207.0
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