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 219.0
[M+Na]+ 546.10472 227.7
[M-H]- 522.10822 227.3
[M+NH4]+ 541.14932 227.7
[M+K]+ 562.07866 218.9
[M+H-H2O]+ 506.11276 211.3
[M+HCOO]- 568.11370 221.9
[M+CH3COO]- 582.12935 226.1
[M+Na-2H]- 544.09017 217.3
[M]+ 523.11495 225.8
[M]- 523.11605 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.