CID 3463973

312535-47-0

Structural Information

Molecular Formula
C21H16Cl2N4O
SMILES
C1CC2=C(C(C(=C(N2C3=CC(=C(C=C3)Cl)Cl)N)C#N)C4=CN=CC=C4)C(=O)C1
InChI
InChI=1S/C21H16Cl2N4O/c22-15-7-6-13(9-16(15)23)27-17-4-1-5-18(28)20(17)19(14(10-24)21(27)25)12-3-2-8-26-11-12/h2-3,6-9,11,19H,1,4-5,25H2
InChIKey
QRTBBZWUXIBFLP-UHFFFAOYSA-N
Compound name
2-amino-1-(3,4-dichlorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.07013 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.07741 199.5
[M+Na]+ 433.05935 211.7
[M-H]- 409.06285 203.5
[M+NH4]+ 428.10395 207.9
[M+K]+ 449.03329 200.0
[M+H-H2O]+ 393.06739 183.5
[M+HCOO]- 455.06833 203.9
[M+CH3COO]- 469.08398 206.1
[M+Na-2H]- 431.04480 198.6
[M]+ 410.06958 193.9
[M]- 410.07068 193.9
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.