CID 16040268

7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1h-pyrrolo[1,2-a]pyrrole-7-carbonitrile

Structural Information

Molecular Formula
C22H15Cl2N3O
SMILES
C1C[C@@]2(C(=C(C(=O)N2C1)C3=CC(=CC(=C3)Cl)Cl)C#N)CC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1
InChIKey
TZCXQSNBTXDAJG-QFIPXVFZSA-N
Compound name
(8S)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.0592 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06648 200.5
[M+Na]+ 430.04842 215.2
[M-H]- 406.05192 205.5
[M+NH4]+ 425.09302 211.8
[M+K]+ 446.02236 200.5
[M+H-H2O]+ 390.05646 184.3
[M+HCOO]- 452.05740 204.7
[M+CH3COO]- 466.07305 205.9
[M+Na-2H]- 428.03387 196.4
[M]+ 407.05865 194.7
[M]- 407.05975 194.7
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.