CID 3792935

618432-11-4

Structural Information

Molecular Formula
C28H28ClN3O2S2
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H28ClN3O2S2/c1-3-17(2)18-8-12-20(13-9-18)30-24(33)16-35-28-31-26-25(22-6-4-5-7-23(22)36-26)27(34)32(28)21-14-10-19(29)11-15-21/h8-15,17H,3-7,16H2,1-2H3,(H,30,33)
InChIKey
MQYKHSDKXRYQKH-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-2-[[3-(4-chlorophenyl)-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

537.13116 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.13844 222.9
[M+Na]+ 560.12038 231.1
[M-H]- 536.12388 231.0
[M+NH4]+ 555.16498 231.0
[M+K]+ 576.09432 222.1
[M+H-H2O]+ 520.12842 215.0
[M+HCOO]- 582.12936 225.5
[M+CH3COO]- 596.14501 229.5
[M+Na-2H]- 558.10583 220.8
[M]+ 537.13061 230.0
[M]- 537.13171 230.0
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.