CID 3567289

2-amino-1-(4-bromo-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C22H19BrFN3OS
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=C(C=C4)Br)F)N)C#N
InChI
InChI=1S/C22H19BrFN3OS/c1-2-13-7-9-19(29-13)20-14(11-25)22(26)27(16-8-6-12(23)10-15(16)24)17-4-3-5-18(28)21(17)20/h6-10,20H,2-5,26H2,1H3
InChIKey
NINPPSFATKRWGA-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromo-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.04163 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.04891 194.4
[M+Na]+ 494.03085 198.4
[M+NH4]+ 489.07545 195.8
[M+K]+ 510.00479 193.0
[M-H]- 470.03435 191.0
[M+Na-2H]- 492.01630 194.4
[M]+ 471.04108 192.7
[M]- 471.04218 192.7
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.