CID 4248297

476483-42-8

Structural Information

Molecular Formula
C25H26N4O3S2
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C(C(=C2N)C#N)C4=C(SC(=C4)C)SC)C(=O)CC(C3)(C)C
InChI
InChI=1S/C25H26N4O3S2/c1-13-6-7-15(29(31)32)9-18(13)28-19-10-25(3,4)11-20(30)22(19)21(17(12-26)23(28)27)16-8-14(2)34-24(16)33-5/h6-9,21H,10-11,27H2,1-5H3
InChIKey
DPTZKUVCMMFQAH-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.14462 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.15190 227.6
[M+Na]+ 517.13384 237.0
[M-H]- 493.13734 234.3
[M+NH4]+ 512.17844 236.7
[M+K]+ 533.10778 223.9
[M+H-H2O]+ 477.14188 218.1
[M+HCOO]- 539.14282 232.2
[M+CH3COO]- 553.15847 244.6
[M+Na-2H]- 515.11929 224.3
[M]+ 494.14407 222.9
[M]- 494.14517 222.9
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.