CID 3087084

1h-isoindole-1,3(2h)-dione, 5-nitro-2-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-, monohydrochloride

Structural Information

Molecular Formula
C22H23N3O4
SMILES
C1CN(CCC1CCN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2
InChIKey
WPBGBXPZNCPYQB-UHFFFAOYSA-N
Compound name
2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

393.16885 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17613 195.4
[M+Na]+ 416.15807 199.0
[M-H]- 392.16157 202.5
[M+NH4]+ 411.20267 204.8
[M+K]+ 432.13201 189.2
[M+H-H2O]+ 376.16611 188.9
[M+HCOO]- 438.16705 211.7
[M+CH3COO]- 452.18270 216.1
[M+Na-2H]- 414.14352 196.3
[M]+ 393.16830 191.0
[M]- 393.16940 191.0
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