CID 4390265

311316-23-1

Structural Information

Molecular Formula
C26H28ClN3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)C1)C
InChI
InChI=1S/C26H28ClN3OS/c1-25(2,3)21-11-10-20(32-21)22-17(14-28)24(29)30(16-8-6-15(27)7-9-16)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,29H2,1-5H3
InChIKey
VGVGYQXELXJXHI-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-chlorophenyl)-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

465.16415 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.17143 205.0
[M+Na]+ 488.15337 218.1
[M+NH4]+ 483.19797 210.9
[M+K]+ 504.12731 205.1
[M-H]- 464.15687 203.4
[M+Na-2H]- 486.13882 209.5
[M]+ 465.16360 206.7
[M]- 465.16470 206.7
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.