CID 983955

670272-87-4

Structural Information

Molecular Formula
C20H19N3O2S
SMILES
CC1(CC2=C(C(=O)C1)C(=C(C(=N2)SCC(=O)N)C#N)C3=CC=CC=C3)C
InChI
InChI=1S/C20H19N3O2S/c1-20(2)8-14-18(15(24)9-20)17(12-6-4-3-5-7-12)13(10-21)19(23-14)26-11-16(22)25/h3-7H,8-9,11H2,1-2H3,(H2,22,25)
InChIKey
RTFYKCXWAQPCPP-UHFFFAOYSA-N
Compound name
2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.1198 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12708 192.6
[M+Na]+ 388.10902 203.2
[M-H]- 364.11252 197.1
[M+NH4]+ 383.15362 205.3
[M+K]+ 404.08296 195.1
[M+H-H2O]+ 348.11706 178.5
[M+HCOO]- 410.11800 202.4
[M+CH3COO]- 424.13365 227.2
[M+Na-2H]- 386.09447 192.2
[M]+ 365.11925 188.5
[M]- 365.12035 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.