CID 4013868

311331-23-4

Structural Information

Molecular Formula
C20H15BrN4O3S
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC=C(S4)Br)C(=O)C1
InChI
InChI=1S/C20H15BrN4O3S/c21-17-9-8-16(29-17)18-13(10-22)20(23)24(14-2-1-3-15(26)19(14)18)11-4-6-12(7-5-11)25(27)28/h4-9,18H,1-3,23H2
InChIKey
IYFQTAQPVOBIHS-UHFFFAOYSA-N
Compound name
2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

470.00482 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.01210 205.7
[M+Na]+ 492.99404 217.2
[M-H]- 468.99754 213.4
[M+NH4]+ 488.03864 216.6
[M+K]+ 508.96798 198.0
[M+H-H2O]+ 453.00208 200.3
[M+HCOO]- 515.00302 217.3
[M+CH3COO]- 529.01867 231.8
[M+Na-2H]- 490.97949 205.6
[M]+ 470.00427 214.7
[M]- 470.00537 214.7
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.