CID 1621680

476484-28-3

Structural Information

Molecular Formula
C26H23BrClN3O2S2
SMILES
CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br)C
InChI
InChI=1S/C26H23BrClN3O2S2/c1-14-11-15(2)23(19(28)12-14)29-21(32)13-34-26-30-24-22(18-5-3-4-6-20(18)35-24)25(33)31(26)17-9-7-16(27)8-10-17/h7-12H,3-6,13H2,1-2H3,(H,29,32)
InChIKey
LQDBYIYJHALMDY-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.0104 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.01768 206.1
[M+Na]+ 609.99962 213.0
[M+NH4]+ 605.04422 211.1
[M+K]+ 625.97356 208.2
[M-H]- 586.00312 211.1
[M+Na-2H]- 607.98507 210.7
[M]+ 587.00985 208.7
[M]- 587.01095 208.7
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.