CID 121141

1638-53-5

Structural Information

Molecular Formula
C21H26N3O4
SMILES
C[N+]1(CCOCC1)CCN(CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H26N3O4/c1-24(13-15-28-16-14-24)12-11-22(17-18-5-3-2-4-6-18)21(25)19-7-9-20(10-8-19)23(26)27/h2-10H,11-17H2,1H3/q+1
InChIKey
KBCNXWZXIFPCBG-UHFFFAOYSA-N
Compound name
N-benzyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.19232 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19960 194.0
[M+Na]+ 407.18154 194.1
[M-H]- 383.18504 202.3
[M+NH4]+ 402.22614 202.3
[M+K]+ 423.15548 182.9
[M+H-H2O]+ 367.18958 189.9
[M+HCOO]- 429.19052 211.6
[M+CH3COO]- 443.20617 209.8
[M+Na-2H]- 405.16699 200.9
[M]+ 384.19177 188.9
[M]- 384.19287 188.9
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.