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

3
Patents

337.21542 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.222696 183.8
[M+Na]+ 360.204638 189.8
[M-H]- 336.208144 191.1
[M+NH4]+ 355.249243 199.2
[M+K]+ 376.178578 185.1
[M+H-H2O]+ 320.212680 174.5
[M+HCOO]- 382.213621 206.5
[M+CH3COO]- 396.229271 222.5
[M+Na-2H]- 358.190086 185.0
[M]+ 337.21487142 186.1
[M]- 337.21596858 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