CID 5145969

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

Structural Information

Molecular Formula
C22H19BrFN3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=C(C=C(C=C3)Br)F)N)C#N)C4=CSC=C4)C(=O)C1)C
InChI
InChI=1S/C22H19BrFN3OS/c1-22(2)8-17-20(18(28)9-22)19(12-5-6-29-11-12)14(10-25)21(26)27(17)16-4-3-13(23)7-15(16)24/h3-7,11,19H,8-9,26H2,1-2H3
InChIKey
NRKWHTNHHDACJY-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 191.9
[M+Na]+ 494.03085 195.9
[M+NH4]+ 489.07545 194.4
[M+K]+ 510.00479 189.4
[M-H]- 470.03435 188.3
[M+Na-2H]- 492.01630 193.3
[M]+ 471.04108 190.3
[M]- 471.04218 190.3
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.