CID 3018687

76918-64-4

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CCOC(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2,10H2,1H3
InChIKey
HPCYANYWTUCLMH-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

204
Patents

210.06406 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 141.8
[M+Na]+ 233.053278 148.8
[M-H]- 209.056784 145.4
[M+NH4]+ 228.097883 159.3
[M+K]+ 249.027218 143.7
[M+H-H2O]+ 193.061320 140.1
[M+HCOO]- 255.062261 167.5
[M+CH3COO]- 269.077911 182.1
[M+Na-2H]- 231.038726 147.7
[M]+ 210.06351142 140.9
[M]- 210.06460858 140.9
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