CID 4610247

339336-51-5

Structural Information

Molecular Formula
C23H22N4O3S
SMILES
CC1=C(SC=C1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C23H22N4O3S/c1-13-7-8-31-21(13)19-16(12-24)22(25)26(14-5-4-6-15(9-14)27(29)30)17-10-23(2,3)11-18(28)20(17)19/h4-9,19H,10-11,25H2,1-3H3
InChIKey
AFWKZIHGAOSTFX-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.14127 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14855 214.7
[M+Na]+ 457.13049 224.2
[M-H]- 433.13399 221.6
[M+NH4]+ 452.17509 225.3
[M+K]+ 473.10443 211.2
[M+H-H2O]+ 417.13853 204.1
[M+HCOO]- 479.13947 225.0
[M+CH3COO]- 493.15512 234.1
[M+Na-2H]- 455.11594 212.8
[M]+ 434.14072 207.8
[M]- 434.14182 207.8
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.