CID 3508604

311318-20-4

Structural Information

Molecular Formula
C23H21ClN4O
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CN=CC=C4)C(=O)C1)C
InChI
InChI=1S/C23H21ClN4O/c1-23(2)10-18-21(19(29)11-23)20(14-4-3-9-27-13-14)17(12-25)22(26)28(18)16-7-5-15(24)6-8-16/h3-9,13,20H,10-11,26H2,1-2H3
InChIKey
YGKKOKKOSGOTFV-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.14038 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14766 202.2
[M+Na]+ 427.12960 214.4
[M-H]- 403.13310 207.1
[M+NH4]+ 422.17420 212.2
[M+K]+ 443.10354 202.8
[M+H-H2O]+ 387.13764 185.5
[M+HCOO]- 449.13858 210.6
[M+CH3COO]- 463.15423 209.2
[M+Na-2H]- 425.11505 202.0
[M]+ 404.13983 196.0
[M]- 404.14093 196.0
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.