CID 1968730

618879-61-1

Structural Information

Molecular Formula
C27H27N3O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4)SC5=C2CCCC5
InChI
InChI=1S/C27H27N3O3S2/c1-2-30-26(32)24-21-10-6-7-11-22(21)35-25(24)29-27(30)34-17-23(31)28-19-12-14-20(15-13-19)33-16-18-8-4-3-5-9-18/h3-5,8-9,12-15H,2,6-7,10-11,16-17H2,1H3,(H,28,31)
InChIKey
XCJMDJJPJIORPE-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.14938 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.15666 215.8
[M+Na]+ 528.13860 223.3
[M-H]- 504.14210 223.6
[M+NH4]+ 523.18320 223.9
[M+K]+ 544.11254 215.2
[M+H-H2O]+ 488.14664 206.8
[M+HCOO]- 550.14758 224.4
[M+CH3COO]- 564.16323 222.8
[M+Na-2H]- 526.12405 216.2
[M]+ 505.14883 221.5
[M]- 505.14993 221.5
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.