CID 3088052

3-(2-amino-5-fluorophenyl)-2-(2-diethylaminoethyl)isoindolin-1-one hcl hydrate (2:4:3)

Structural Information

Molecular Formula
C20H24FN3O
SMILES
CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)F)N
InChI
InChI=1S/C20H24FN3O/c1-3-23(4-2)11-12-24-19(17-13-14(21)9-10-18(17)22)15-7-5-6-8-16(15)20(24)25/h5-10,13,19H,3-4,11-12,22H2,1-2H3
InChIKey
LRRFYHKNUZKPEN-UHFFFAOYSA-N
Compound name
3-(2-amino-5-fluorophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

341.19034 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.19762 183.2
[M+Na]+ 364.17956 190.6
[M-H]- 340.18306 189.2
[M+NH4]+ 359.22416 198.4
[M+K]+ 380.15350 185.3
[M+H-H2O]+ 324.18760 173.4
[M+HCOO]- 386.18854 204.5
[M+CH3COO]- 400.20419 222.8
[M+Na-2H]- 362.16501 182.5
[M]+ 341.18979 183.5
[M]- 341.19089 183.5
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

patents stripe