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]+ 538.138436 222.9
[M+Na]+ 560.120378 231.1
[M-H]- 536.123884 231.0
[M+NH4]+ 555.164983 231.0
[M+K]+ 576.094318 222.1
[M+H-H2O]+ 520.128420 215.0
[M+HCOO]- 582.129361 225.5
[M+CH3COO]- 596.145011 229.5
[M+Na-2H]- 558.105826 220.8
[M]+ 537.13061142 230.0
[M]- 537.13170858 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.