CID 2060101

476486-25-6

Structural Information

Molecular Formula
C24H17BrClF2N3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=C(C=C(C=C5Br)F)F
InChI
InChI=1S/C24H17BrClF2N3O2S2/c25-16-9-13(27)10-17(28)21(16)29-19(32)11-34-24-30-22-20(15-3-1-2-4-18(15)35-22)23(33)31(24)14-7-5-12(26)6-8-14/h5-10H,1-4,11H2,(H,29,32)
InChIKey
PESAFWBOLZCLSU-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.9602 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.96748 208.7
[M+Na]+ 617.94942 223.3
[M-H]- 593.95292 217.8
[M+NH4]+ 612.99402 219.6
[M+K]+ 633.92336 207.3
[M+H-H2O]+ 577.95746 207.2
[M+HCOO]- 639.95840 210.7
[M+CH3COO]- 653.97405 218.6
[M+Na-2H]- 615.93487 209.4
[M]+ 594.95965 232.3
[M]- 594.96075 232.3
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.