CID 3941008

Methyl 4-amino-3-nitrobenzoate

Structural Information

Molecular Formula
C8H8N2O4
SMILES
COC(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3
InChIKey
HNTLUEZVPLRQEV-UHFFFAOYSA-N
Compound name
methyl 4-amino-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

242
Patents

196.0484 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 137.5
[M+Na]+ 219.03762 149.2
[M+NH4]+ 214.08222 144.5
[M+K]+ 235.01156 147.7
[M-H]- 195.04112 140.0
[M+Na-2H]- 217.02307 142.7
[M]+ 196.04785 139.5
[M]- 196.04895 139.5
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

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