CID 53003

N,n-diethyl-5-nitro-3-phenyl-2-benzofuranmethylamine hydrochloride

Structural Information

Molecular Formula
C19H20N2O3
SMILES
CCN(CC)CC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C19H20N2O3/c1-3-20(4-2)13-18-19(14-8-6-5-7-9-14)16-12-15(21(22)23)10-11-17(16)24-18/h5-12H,3-4,13H2,1-2H3
InChIKey
ZYMOJDOBMHRVGW-UHFFFAOYSA-N
Compound name
N-ethyl-N-[(5-nitro-3-phenyl-1-benzofuran-2-yl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1474 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15468 178.0
[M+Na]+ 347.13662 184.6
[M-H]- 323.14012 187.9
[M+NH4]+ 342.18122 193.0
[M+K]+ 363.11056 178.1
[M+H-H2O]+ 307.14466 174.2
[M+HCOO]- 369.14560 204.1
[M+CH3COO]- 383.16125 209.6
[M+Na-2H]- 345.12207 184.2
[M]+ 324.14685 182.0
[M]- 324.14795 182.0
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.