CID 3728418

4-ethylamino-3-nitro-benzoic acid ethyl ester

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]+ 239.10263 151.0
[M+Na]+ 261.08457 162.3
[M+NH4]+ 256.12917 157.6
[M+K]+ 277.05851 159.9
[M-H]- 237.08807 153.6
[M+Na-2H]- 259.07002 155.8
[M]+ 238.09480 153.0
[M]- 238.09590 153.0
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