CID 3992704

2-(diethylamino)-1-phenylethyl 4-nitrobenzoate

Structural Information

Molecular Formula
C19H22N2O4
SMILES
CCN(CC)CC(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H22N2O4/c1-3-20(4-2)14-18(15-8-6-5-7-9-15)25-19(22)16-10-12-17(13-11-16)21(23)24/h5-13,18H,3-4,14H2,1-2H3
InChIKey
PZKUSJLTKDVNCX-UHFFFAOYSA-N
Compound name
[2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.15796 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.165236 182.5
[M+Na]+ 365.147178 184.8
[M-H]- 341.150684 189.4
[M+NH4]+ 360.191783 194.3
[M+K]+ 381.121118 179.2
[M+H-H2O]+ 325.155220 177.6
[M+HCOO]- 387.156161 206.1
[M+CH3COO]- 401.171811 211.8
[M+Na-2H]- 363.132626 185.4
[M]+ 342.15741142 183.5
[M]- 342.15850858 183.5
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

No patent data available for this compound.