CID 1889401

477313-44-3

Structural Information

Molecular Formula
C27H26ClN3O2S2
SMILES
CC(C)C1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H26ClN3O2S2/c1-16(2)19-7-3-5-9-21(19)29-23(32)15-34-27-30-25-24(20-8-4-6-10-22(20)35-25)26(33)31(27)18-13-11-17(28)12-14-18/h3,5,7,9,11-14,16H,4,6,8,10,15H2,1-2H3,(H,29,32)
InChIKey
DHKYXGICAJKGMF-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1155 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.12278 217.4
[M+Na]+ 546.10472 232.9
[M+NH4]+ 541.14932 225.8
[M+K]+ 562.07866 221.2
[M-H]- 522.10822 224.4
[M+Na-2H]- 544.09017 225.0
[M]+ 523.11495 223.0
[M]- 523.11605 223.0
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.