CID 1597950

477330-79-3

Structural Information

Molecular Formula
C26H24ClN3O3S2
SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C26H24ClN3O3S2/c1-15-7-8-16(27)13-20(15)28-22(31)14-34-26-29-24-23(19-5-3-4-6-21(19)35-24)25(32)30(26)17-9-11-18(33-2)12-10-17/h7-13H,3-6,14H2,1-2H3,(H,28,31)
InChIKey
SBFLLLPSEAMSDM-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-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

525.0948 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.10208 218.7
[M+Na]+ 548.08402 234.6
[M+NH4]+ 543.12862 226.8
[M+K]+ 564.05796 222.9
[M-H]- 524.08752 225.5
[M+Na-2H]- 546.06947 226.0
[M]+ 525.09425 224.3
[M]- 525.09535 224.3
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.