CID 4553122

311330-85-5

Structural Information

Molecular Formula
C20H16N4O3S
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC=CS4)C(=O)C1
InChI
InChI=1S/C20H16N4O3S/c21-11-14-18(17-5-2-10-28-17)19-15(3-1-4-16(19)25)23(20(14)22)12-6-8-13(9-7-12)24(26)27/h2,5-10,18H,1,3-4,22H2
InChIKey
XTJLTBRFFQTRSL-UHFFFAOYSA-N
Compound name
2-amino-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10158 202.6
[M+Na]+ 415.08352 211.1
[M-H]- 391.08702 209.2
[M+NH4]+ 410.12812 212.5
[M+K]+ 431.05746 198.5
[M+H-H2O]+ 375.09156 191.5
[M+HCOO]- 437.09250 214.0
[M+CH3COO]- 451.10815 224.5
[M+Na-2H]- 413.06897 201.7
[M]+ 392.09375 193.8
[M]- 392.09485 193.8
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.