CID 3931871

2-amino-4-(5-tert-butyl-2-thienyl)-1-(4-fluorophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C24H24FN3OS
SMILES
CC(C)(C)C1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)F)N)C#N
InChI
InChI=1S/C24H24FN3OS/c1-24(2,3)20-12-11-19(30-20)21-16(13-26)23(27)28(15-9-7-14(25)8-10-15)17-5-4-6-18(29)22(17)21/h7-12,21H,4-6,27H2,1-3H3
InChIKey
ZNXBMFIZGYDTNU-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1624 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.16968 211.5
[M+Na]+ 444.15162 222.3
[M-H]- 420.15512 217.4
[M+NH4]+ 439.19622 222.3
[M+K]+ 460.12556 212.4
[M+H-H2O]+ 404.15966 196.5
[M+HCOO]- 466.16060 219.0
[M+CH3COO]- 480.17625 218.2
[M+Na-2H]- 442.13707 206.5
[M]+ 421.16185 204.8
[M]- 421.16295 204.8
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.