CID 1600763

499124-12-8

Structural Information

Molecular Formula
C27H26N2O3S2
SMILES
CCOC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)C
InChI
InChI=1S/C27H26N2O3S2/c1-3-32-20-14-10-18(11-15-20)22(30)16-33-27-28-25-24(21-6-4-5-7-23(21)34-25)26(31)29(27)19-12-8-17(2)9-13-19/h8-15H,3-7,16H2,1-2H3
InChIKey
XYHOAWWZKPMLBO-UHFFFAOYSA-N
Compound name
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1385 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.14578 211.7
[M+Na]+ 513.12772 227.6
[M+NH4]+ 508.17232 220.0
[M+K]+ 529.10166 216.0
[M-H]- 489.13122 218.3
[M+Na-2H]- 511.11317 219.2
[M]+ 490.13795 217.0
[M]- 490.13905 217.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.