CID 4605991

476483-74-6

Structural Information

Molecular Formula
C22H19F2N3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=CC=C4F)F)N)C#N
InChI
InChI=1S/C22H19F2N3OS/c1-11-9-13(12(2)29-11)19-14(10-25)22(26)27(17-7-4-8-18(28)20(17)19)21-15(23)5-3-6-16(21)24/h3,5-6,9,19H,4,7-8,26H2,1-2H3
InChIKey
BAGLNFOAGSEKTN-UHFFFAOYSA-N
Compound name
2-amino-1-(2,6-difluorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

411.1217 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12898 201.1
[M+Na]+ 434.11092 213.9
[M-H]- 410.11442 206.4
[M+NH4]+ 429.15552 212.6
[M+K]+ 450.08486 203.6
[M+H-H2O]+ 394.11896 185.5
[M+HCOO]- 456.11990 209.7
[M+CH3COO]- 470.13555 208.7
[M+Na-2H]- 432.09637 194.8
[M]+ 411.12115 194.4
[M]- 411.12225 194.4
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.