CID 4465736

311331-24-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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 189.1
[M+Na]+ 432.09078 203.1
[M+NH4]+ 427.13538 195.9
[M+K]+ 448.06472 189.5
[M-H]- 408.09428 188.2
[M+Na-2H]- 430.07623 194.6
[M]+ 409.10101 191.0
[M]- 409.10211 191.0
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.