CID 11291932

4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2h)-one

Structural Information

Molecular Formula
C21H21FN4O2
SMILES
C1CNCCN(C1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
InChI
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKey
HGEPGGJUGUMFHT-UHFFFAOYSA-N
Compound name
4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

56
Patents

380.16486 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17214 192.0
[M+Na]+ 403.15408 197.6
[M-H]- 379.15758 194.1
[M+NH4]+ 398.19868 197.0
[M+K]+ 419.12802 193.9
[M+H-H2O]+ 363.16212 179.0
[M+HCOO]- 425.16306 200.9
[M+CH3COO]- 439.17871 197.9
[M+Na-2H]- 401.13953 193.1
[M]+ 380.16431 182.5
[M]- 380.16541 182.5
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

patents stripe