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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.