CID 4378399

441782-95-2

Structural Information

Molecular Formula
C24H25N3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4)N)C#N
InChI
InChI=1S/C24H25N3OS/c1-14-10-17(15(2)29-14)21-18(13-25)23(26)27(16-8-6-5-7-9-16)19-11-24(3,4)12-20(28)22(19)21/h5-10,21H,11-12,26H2,1-4H3
InChIKey
UNXNLPMRTWRMNT-UHFFFAOYSA-N
Compound name
2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.17184 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17912 205.5
[M+Na]+ 426.16106 218.1
[M-H]- 402.16456 213.2
[M+NH4]+ 421.20566 219.2
[M+K]+ 442.13500 207.6
[M+H-H2O]+ 386.16910 191.6
[M+HCOO]- 448.17004 215.5
[M+CH3COO]- 462.18569 213.6
[M+Na-2H]- 424.14651 201.1
[M]+ 403.17129 201.2
[M]- 403.17239 201.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.