CID 3325228

311323-43-0

Structural Information

Molecular Formula
C22H20N4O3S
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=CS4)C(=O)C1)C
InChI
InChI=1S/C22H20N4O3S/c1-22(2)10-16-20(17(27)11-22)19(18-7-4-8-30-18)15(12-23)21(24)25(16)13-5-3-6-14(9-13)26(28)29/h3-9,19H,10-11,24H2,1-2H3
InChIKey
JBMSBBQITQOLNQ-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-thiophen-2-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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13288 210.8
[M+Na]+ 443.11482 220.1
[M-H]- 419.11832 217.6
[M+NH4]+ 438.15942 221.8
[M+K]+ 459.08876 207.1
[M+H-H2O]+ 403.12286 200.1
[M+HCOO]- 465.12380 221.5
[M+CH3COO]- 479.13945 230.3
[M+Na-2H]- 441.10027 209.8
[M]+ 420.12505 203.3
[M]- 420.12615 203.3
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.