CID 3639097

476483-23-5

Structural Information

Molecular Formula
C25H27N3OS2
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=C(SC(=C4)C)SC)C(=O)CC(C3)(C)C
InChI
InChI=1S/C25H27N3OS2/c1-14-6-8-16(9-7-14)28-19-11-25(3,4)12-20(29)22(19)21(18(13-26)23(28)27)17-10-15(2)31-24(17)30-5/h6-10,21H,11-12,27H2,1-5H3
InChIKey
ZPGMZFMMNZGWTD-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.15955 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.16683 193.4
[M+Na]+ 472.14877 205.8
[M+NH4]+ 467.19337 199.6
[M+K]+ 488.12271 191.9
[M-H]- 448.15227 192.5
[M+Na-2H]- 470.13422 198.0
[M]+ 449.15900 195.3
[M]- 449.16010 195.3
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.