CID 3473169

444927-67-7

Structural Information

Molecular Formula
C28H21Cl2N3O
SMILES
C1C(CC(=O)C2=C1N(C(=C(C2C3=CC=CC=C3Cl)C#N)N)C4=CC(=CC=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C28H21Cl2N3O/c29-19-9-6-10-20(15-19)33-24-13-18(17-7-2-1-3-8-17)14-25(34)27(24)26(22(16-31)28(33)32)21-11-4-5-12-23(21)30/h1-12,15,18,26H,13-14,32H2
InChIKey
CEJSRDVZIFEEHL-UHFFFAOYSA-N
Compound name
2-amino-4-(2-chlorophenyl)-1-(3-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.10617 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.11345 224.7
[M+Na]+ 508.09539 236.7
[M-H]- 484.09889 231.6
[M+NH4]+ 503.13999 231.2
[M+K]+ 524.06933 222.5
[M+H-H2O]+ 468.10343 207.7
[M+HCOO]- 530.10437 229.1
[M+CH3COO]- 544.12002 229.9
[M+Na-2H]- 506.08084 221.3
[M]+ 485.10562 219.0
[M]- 485.10672 219.0
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.