CID 4589882

311320-34-0

Structural Information

Molecular Formula
C24H24N4O3S
SMILES
CC(C)(C)C1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C24H24N4O3S/c1-24(2,3)20-11-10-19(32-20)21-16(13-25)23(26)27(17-8-5-9-18(29)22(17)21)14-6-4-7-15(12-14)28(30)31/h4,6-7,10-12,21H,5,8-9,26H2,1-3H3
InChIKey
CEIHRIALDZYHGY-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.15692 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16420 222.2
[M+Na]+ 471.14614 229.7
[M-H]- 447.14964 228.7
[M+NH4]+ 466.19074 230.3
[M+K]+ 487.12008 217.5
[M+H-H2O]+ 431.15418 211.3
[M+HCOO]- 493.15512 230.8
[M+CH3COO]- 507.17077 235.8
[M+Na-2H]- 469.13159 220.2
[M]+ 448.15637 214.2
[M]- 448.15747 214.2
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.