CID 4561472

311323-44-1

Structural Information

Molecular Formula
C22H20N4O3S
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CSC=C4)C(=O)C1)C
InChI
InChI=1S/C22H20N4O3S/c1-22(2)9-17-20(18(27)10-22)19(13-7-8-30-12-13)16(11-23)21(24)25(17)14-3-5-15(6-4-14)26(28)29/h3-8,12,19H,9-10,24H2,1-2H3
InChIKey
YPKLYJGGYCZUSI-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-1-(4-nitrophenyl)-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

420.1256 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13288 191.1
[M+Na]+ 443.11482 203.4
[M+NH4]+ 438.15942 196.3
[M+K]+ 459.08876 193.9
[M-H]- 419.11832 190.3
[M+Na-2H]- 441.10027 195.7
[M]+ 420.12505 192.2
[M]- 420.12615 192.2
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.