CID 5145969

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

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 201.2
[M+Na]+ 494.03085 216.7
[M-H]- 470.03435 208.6
[M+NH4]+ 489.07545 215.7
[M+K]+ 510.00479 199.5
[M+H-H2O]+ 454.03889 192.8
[M+HCOO]- 516.03983 211.4
[M+CH3COO]- 530.05548 210.7
[M+Na-2H]- 492.01630 198.9
[M]+ 471.04108 212.4
[M]- 471.04218 212.4
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.