CID 5122010

441783-43-3

Structural Information

Molecular Formula
C22H20ClN3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4Cl)N)C#N
InChI
InChI=1S/C22H20ClN3OS/c1-12-10-14(13(2)28-12)20-15(11-24)22(25)26(17-7-4-3-6-16(17)23)18-8-5-9-19(27)21(18)20/h3-4,6-7,10,20H,5,8-9,25H2,1-2H3
InChIKey
DVVLVZLSZHNJNR-UHFFFAOYSA-N
Compound name
2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

409.10156 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.10884 192.2
[M+Na]+ 432.09078 206.3
[M+NH4]+ 427.13538 197.7
[M+K]+ 448.06472 194.2
[M-H]- 408.09428 191.4
[M+Na-2H]- 430.07623 195.8
[M]+ 409.10101 194.0
[M]- 409.10211 194.0
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.