CID 3066512

110406-72-9

Structural Information

Molecular Formula
C26H28FN3O
SMILES
C1CC1CN2C3CCC2CC(C3)N4C(=O)C5=CC=CC=C5C(=N4)CC6=CC=C(C=C6)F
InChI
InChI=1S/C26H28FN3O/c27-19-9-7-17(8-10-19)13-25-23-3-1-2-4-24(23)26(31)30(28-25)22-14-20-11-12-21(15-22)29(20)16-18-5-6-18/h1-4,7-10,18,20-22H,5-6,11-16H2
InChIKey
SOHRIQGRRJYAFC-UHFFFAOYSA-N
Compound name
2-[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.22165 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22893 207.6
[M+Na]+ 440.21087 216.1
[M-H]- 416.21437 214.2
[M+NH4]+ 435.25547 212.9
[M+K]+ 456.18481 206.2
[M+H-H2O]+ 400.21891 194.9
[M+HCOO]- 462.21985 218.7
[M+CH3COO]- 476.23550 214.0
[M+Na-2H]- 438.19632 205.2
[M]+ 417.22110 206.2
[M]- 417.22220 206.2
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.