CID 1994905

579443-11-1

Structural Information

Molecular Formula
C24H29N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(C)(C)C)SC4=C2CCCC4
InChI
InChI=1S/C24H29N3O2S2/c1-5-27-22(29)20-15-10-6-9-13-18(15)31-21(20)26-23(27)30-14-19(28)25-17-12-8-7-11-16(17)24(2,3)4/h7-8,11-12H,5-6,9-10,13-14H2,1-4H3,(H,25,28)
InChIKey
YOWJCASWLSZFTM-UHFFFAOYSA-N
Compound name
N-(2-tert-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

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.17738 207.1
[M+Na]+ 478.15932 219.1
[M+NH4]+ 473.20392 214.5
[M+K]+ 494.13326 209.5
[M-H]- 454.16282 210.8
[M+Na-2H]- 476.14477 211.7
[M]+ 455.16955 210.9
[M]- 455.17065 210.9
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.