CID 3728418

Ethyl 4-(ethylamino)-3-nitrobenzoate

Structural Information

Molecular Formula
C11H14N2O4
SMILES
CCNC1=C(C=C(C=C1)C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O4/c1-3-12-9-6-5-8(11(14)17-4-2)7-10(9)13(15)16/h5-7,12H,3-4H2,1-2H3
InChIKey
IMXVAPWRGKQKOG-UHFFFAOYSA-N
Compound name
ethyl 4-(ethylamino)-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

238.09535 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.102626 151.0
[M+Na]+ 261.084568 157.2
[M-H]- 237.088074 154.8
[M+NH4]+ 256.129173 167.7
[M+K]+ 277.058508 151.9
[M+H-H2O]+ 221.092610 148.9
[M+HCOO]- 283.093551 176.7
[M+CH3COO]- 297.109201 188.9
[M+Na-2H]- 259.070016 156.9
[M]+ 238.09480142 151.8
[M]- 238.09589858 151.8
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