CID 40584683

Ns00116813

Structural Information

Molecular Formula
C21H22ClN3O
SMILES
C1C[C@H](CCNC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2/t17-/m1/s1
InChIKey
WRYCMIFVXDQIKN-QGZVFWFLSA-N
Compound name
2-[(4R)-azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

48
Patents

367.14514 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15242 189.2
[M+Na]+ 390.13436 196.6
[M-H]- 366.13786 194.3
[M+NH4]+ 385.17896 197.8
[M+K]+ 406.10830 192.3
[M+H-H2O]+ 350.14240 177.5
[M+HCOO]- 412.14334 198.1
[M+CH3COO]- 426.15899 196.9
[M+Na-2H]- 388.11981 191.5
[M]+ 367.14459 183.7
[M]- 367.14569 183.7
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.