CID 3886358

311327-30-7

Structural Information

Molecular Formula
C22H20ClN3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=CS4)C(=O)C1)C
InChI
InChI=1S/C22H20ClN3OS/c1-22(2)10-16-20(17(27)11-22)19(18-4-3-9-28-18)15(12-24)21(25)26(16)14-7-5-13(23)6-8-14/h3-9,19H,10-11,25H2,1-2H3
InChIKey
PMHRFWBGNWFMPK-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

409.10156 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.10884 205.3
[M+Na]+ 432.09078 218.8
[M-H]- 408.09428 212.9
[M+NH4]+ 427.13538 219.4
[M+K]+ 448.06472 207.2
[M+H-H2O]+ 392.09882 192.0
[M+HCOO]- 454.09976 211.9
[M+CH3COO]- 468.11541 213.5
[M+Na-2H]- 430.07623 201.9
[M]+ 409.10101 202.0
[M]- 409.10211 202.0
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.