CID 4171440

476483-52-0

Structural Information

Molecular Formula
C22H20BrN3OS2
SMILES
CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)Br)N)C#N
InChI
InChI=1S/C22H20BrN3OS2/c1-2-28-22-15(9-10-29-22)19-16(12-24)21(25)26(14-6-3-5-13(23)11-14)17-7-4-8-18(27)20(17)19/h3,5-6,9-11,19H,2,4,7-8,25H2,1H3
InChIKey
XXKHTJAWHBGGPC-UHFFFAOYSA-N
Compound name
2-amino-1-(3-bromophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.02313 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.03041 199.3
[M+Na]+ 508.01235 213.9
[M-H]- 484.01585 207.5
[M+NH4]+ 503.05695 212.1
[M+K]+ 523.98629 197.0
[M+H-H2O]+ 468.02039 192.4
[M+HCOO]- 530.02133 206.1
[M+CH3COO]- 544.03698 208.5
[M+Na-2H]- 505.99780 197.2
[M]+ 485.02258 211.7
[M]- 485.02368 211.7
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.