CID 1623901

476484-29-4

Structural Information

Molecular Formula
C27H26BrN3O2S2
SMILES
CC(C)C1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br
InChI
InChI=1S/C27H26BrN3O2S2/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
GRLLABGXTNQDMU-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-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.065 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.07228 208.7
[M+Na]+ 590.05422 219.3
[M-H]- 566.05772 219.1
[M+NH4]+ 585.09882 219.1
[M+K]+ 606.02816 205.2
[M+H-H2O]+ 550.06226 207.8
[M+HCOO]- 612.06320 214.9
[M+CH3COO]- 626.07885 218.1
[M+Na-2H]- 588.03967 209.9
[M]+ 567.06445 231.1
[M]- 567.06555 231.1
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.