CID 3088027

2-(2-diethylaminoethyl)-3-(2-methylaminophenyl)isoindolin-1-one

Structural Information

Molecular Formula
C21H27N3O
SMILES
CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3NC
InChI
InChI=1S/C21H27N3O/c1-4-23(5-2)14-15-24-20(18-12-8-9-13-19(18)22-3)16-10-6-7-11-17(16)21(24)25/h6-13,20,22H,4-5,14-15H2,1-3H3
InChIKey
FLDPNXFUYFNBHZ-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

337.21542 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.22270 183.8
[M+Na]+ 360.20464 189.8
[M-H]- 336.20814 191.1
[M+NH4]+ 355.24924 199.2
[M+K]+ 376.17858 185.1
[M+H-H2O]+ 320.21268 174.5
[M+HCOO]- 382.21362 206.5
[M+CH3COO]- 396.22927 222.5
[M+Na-2H]- 358.19009 185.0
[M]+ 337.21487 186.1
[M]- 337.21597 186.1
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