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 206.4
[M+Na]+ 432.09078 219.4
[M-H]- 408.09428 213.9
[M+NH4]+ 427.13538 218.8
[M+K]+ 448.06472 208.3
[M+H-H2O]+ 392.09882 192.9
[M+HCOO]- 454.09976 212.8
[M+CH3COO]- 468.11541 214.3
[M+Na-2H]- 430.07623 200.9
[M]+ 409.10101 203.0
[M]- 409.10211 203.0
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.