CID 3088041

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

Structural Information

Molecular Formula
C20H24ClN3O
SMILES
CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)Cl)N
InChI
InChI=1S/C20H24ClN3O/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
NZGKXHXSJIQTSQ-UHFFFAOYSA-N
Compound name
3-(2-amino-5-chlorophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

357.1608 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16808 188.9
[M+Na]+ 380.15002 197.1
[M-H]- 356.15352 196.0
[M+NH4]+ 375.19462 204.4
[M+K]+ 396.12396 190.6
[M+H-H2O]+ 340.15806 180.6
[M+HCOO]- 402.15900 206.6
[M+CH3COO]- 416.17465 223.7
[M+Na-2H]- 378.13547 188.1
[M]+ 357.16025 192.5
[M]- 357.16135 192.5
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