CID 3430293

441783-02-4

Structural Information

Molecular Formula
C24H23ClN4O3S
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)N)C#N
InChI
InChI=1S/C24H23ClN4O3S/c1-4-14-6-8-20(33-14)21-15(12-26)23(27)28(17-7-5-13(29(31)32)9-16(17)25)18-10-24(2,3)11-19(30)22(18)21/h5-9,21H,4,10-11,27H2,1-3H3
InChIKey
UBNPBCMERSGWBA-UHFFFAOYSA-N
Compound name
2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.11795 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.12523 225.8
[M+Na]+ 505.10717 236.0
[M-H]- 481.11067 232.7
[M+NH4]+ 500.15177 235.8
[M+K]+ 521.08111 222.1
[M+H-H2O]+ 465.11521 216.2
[M+HCOO]- 527.11615 231.8
[M+CH3COO]- 541.13180 240.8
[M+Na-2H]- 503.09262 222.5
[M]+ 482.11740 221.7
[M]- 482.11850 221.7
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.