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 208.0
[M+Na]+ 592.03347 219.7
[M-H]- 568.03697 218.9
[M+NH4]+ 587.07807 218.5
[M+K]+ 608.00741 205.9
[M+H-H2O]+ 552.04151 207.0
[M+HCOO]- 614.04245 215.6
[M+CH3COO]- 628.05810 218.0
[M+Na-2H]- 590.01892 210.1
[M]+ 569.04370 232.2
[M]- 569.04480 232.2
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.