CID 12318722

Ethyl 4-(dimethylamino)-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

238.09535 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.102626 150.7
[M+Na]+ 261.084568 157.1
[M-H]- 237.088074 156.0
[M+NH4]+ 256.129173 168.0
[M+K]+ 277.058508 153.3
[M+H-H2O]+ 221.092610 148.6
[M+HCOO]- 283.093551 176.9
[M+CH3COO]- 297.109201 192.4
[M+Na-2H]- 259.070016 155.9
[M]+ 238.09480142 152.8
[M]- 238.09589858 152.8
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

patents stripe