CID 4078957

476483-65-5

Structural Information

Molecular Formula
C20H16ClN3OS
SMILES
C1CC2=C(C(C(=C(N2C3=CC=CC=C3Cl)N)C#N)C4=CC=CS4)C(=O)C1
InChI
InChI=1S/C20H16ClN3OS/c21-13-5-1-2-6-14(13)24-15-7-3-8-16(25)19(15)18(12(11-22)20(24)23)17-9-4-10-26-17/h1-2,4-6,9-10,18H,3,7-8,23H2
InChIKey
QLKZZKNWTLCVRH-UHFFFAOYSA-N
Compound name
2-amino-1-(2-chlorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.07025 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07753 197.9
[M+Na]+ 404.05947 210.5
[M-H]- 380.06297 205.1
[M+NH4]+ 399.10407 210.9
[M+K]+ 420.03341 199.4
[M+H-H2O]+ 364.06751 184.3
[M+HCOO]- 426.06845 205.0
[M+CH3COO]- 440.08410 206.1
[M+Na-2H]- 402.04492 194.6
[M]+ 381.06970 193.3
[M]- 381.07080 193.3
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.