CID 3567289

441783-10-4

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 202.7
[M+Na]+ 494.03085 217.2
[M-H]- 470.03435 209.9
[M+NH4]+ 489.07545 215.4
[M+K]+ 510.00479 200.3
[M+H-H2O]+ 454.03889 193.8
[M+HCOO]- 516.03983 212.8
[M+CH3COO]- 530.05548 211.8
[M+Na-2H]- 492.01630 199.1
[M]+ 471.04108 213.3
[M]- 471.04218 213.3
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.