CID 1450405

Oprea1_741302

Structural Information

Molecular Formula
C21H19N3O3S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C=C3C=C(C=CC3=N2)OC)C#N
InChI
InChI=1S/C21H19N3O3S/c1-13-4-7-19(27-3)18(8-13)23-20(25)12-28-21-15(11-22)9-14-10-16(26-2)5-6-17(14)24-21/h4-10H,12H2,1-3H3,(H,23,25)
InChIKey
FHJPBHBNHDBLPN-UHFFFAOYSA-N
Compound name
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.11472 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12200 198.3
[M+Na]+ 416.10394 208.6
[M-H]- 392.10744 203.2
[M+NH4]+ 411.14854 208.4
[M+K]+ 432.07788 201.8
[M+H-H2O]+ 376.11198 182.9
[M+HCOO]- 438.11292 210.8
[M+CH3COO]- 452.12857 232.0
[M+Na-2H]- 414.08939 198.8
[M]+ 393.11417 199.0
[M]- 393.11527 199.0
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.