CID 3337051

476483-21-3

Structural Information

Molecular Formula
C24H24N4O3S2
SMILES
CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4[N+](=O)[O-])N)C#N
InChI
InChI=1S/C24H24N4O3S2/c1-13-9-14(23(32-4)33-13)20-15(12-25)22(26)27(16-7-5-6-8-17(16)28(30)31)18-10-24(2,3)11-19(29)21(18)20/h5-9,20H,10-11,26H2,1-4H3
InChIKey
JAWYLJLKGYBSGH-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.129 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.13628 224.2
[M+Na]+ 503.11822 233.5
[M-H]- 479.12172 230.9
[M+NH4]+ 498.16282 233.7
[M+K]+ 519.09216 220.4
[M+H-H2O]+ 463.12626 214.6
[M+HCOO]- 525.12720 229.2
[M+CH3COO]- 539.14285 240.9
[M+Na-2H]- 501.10367 221.7
[M]+ 480.12845 218.9
[M]- 480.12955 218.9
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.