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 210.6
[M+Na]+ 609.99962 224.3
[M-H]- 586.00312 221.9
[M+NH4]+ 605.04422 221.9
[M+K]+ 625.97356 209.0
[M+H-H2O]+ 570.00766 210.5
[M+HCOO]- 632.00860 213.8
[M+CH3COO]- 646.02425 220.9
[M+Na-2H]- 607.98507 211.5
[M]+ 587.00985 236.2
[M]- 587.01095 236.2
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.