CID 1989546

577960-86-2

Structural Information

Molecular Formula
C24H29N3O2S2
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC
InChI
InChI=1S/C24H29N3O2S2/c1-3-5-8-16-11-13-17(14-12-16)25-20(28)15-30-24-26-22-21(23(29)27(24)4-2)18-9-6-7-10-19(18)31-22/h11-14H,3-10,15H2,1-2H3,(H,25,28)
InChIKey
VXYQUWUIYWUWMQ-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-[(3-ethyl-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

455.1701 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.17738 205.0
[M+Na]+ 478.15932 217.4
[M+NH4]+ 473.20392 212.6
[M+K]+ 494.13326 206.6
[M-H]- 454.16282 209.4
[M+Na-2H]- 476.14477 209.6
[M]+ 455.16955 209.0
[M]- 455.17065 209.0
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.