CID 4052132

339314-06-6

Structural Information

Molecular Formula
C23H22ClN3OS
SMILES
CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CSC=C4)C(=O)CC(C3)(C)C
InChI
InChI=1S/C23H22ClN3OS/c1-13-16(24)5-4-6-17(13)27-18-9-23(2,3)10-19(28)21(18)20(14-7-8-29-12-14)15(11-25)22(27)26/h4-8,12,20H,9-10,26H2,1-3H3
InChIKey
KKZJQGMVPIRVHK-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chloro-2-methylphenyl)-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

423.11722 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.12450 209.0
[M+Na]+ 446.10644 222.7
[M-H]- 422.10994 216.7
[M+NH4]+ 441.15104 222.8
[M+K]+ 462.08038 211.2
[M+H-H2O]+ 406.11448 195.8
[M+HCOO]- 468.11542 215.2
[M+CH3COO]- 482.13107 217.1
[M+Na-2H]- 444.09189 204.5
[M]+ 423.11667 206.4
[M]- 423.11777 206.4
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.