CID 1599506

477318-98-2

Structural Information

Molecular Formula
C29H32N2O2S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)C(C)(C)C)SC5=C3CCCC5
InChI
InChI=1S/C29H32N2O2S2/c1-5-33-22-16-14-21(15-17-22)31-27(32)25-23-8-6-7-9-24(23)35-26(25)30-28(31)34-18-19-10-12-20(13-11-19)29(2,3)4/h10-17H,5-9,18H2,1-4H3
InChIKey
QXXKRSVHZHRYOQ-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(4-ethoxyphenyl)-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

504.19052 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.19780 220.2
[M+Na]+ 527.17974 236.2
[M+NH4]+ 522.22434 228.9
[M+K]+ 543.15368 224.0
[M-H]- 503.18324 227.0
[M+Na-2H]- 525.16519 227.9
[M]+ 504.18997 225.8
[M]- 504.19107 225.8
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.