CID 1634059

476484-99-8

Structural Information

Molecular Formula
C26H24BrN3O3S2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC)Br
InChI
InChI=1S/C26H24BrN3O3S2/c1-15-7-12-20(19(27)13-15)28-22(31)14-34-26-29-24-23(18-5-3-4-6-21(18)35-24)25(32)30(26)16-8-10-17(33-2)11-9-16/h7-13H,3-6,14H2,1-2H3,(H,28,31)
InChIKey
JHASPOPPLUDKJO-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[3-(4-methoxyphenyl)-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

569.04425 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.05153 201.1
[M+Na]+ 592.03347 206.5
[M+NH4]+ 587.07807 205.4
[M+K]+ 608.00741 203.0
[M-H]- 568.03697 205.6
[M+Na-2H]- 590.01892 205.8
[M]+ 569.04370 203.0
[M]- 569.04480 203.0
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.