CID 101013

Methyl 4-amino-5-nitro-o-anisate

Structural Information

Molecular Formula
C9H10N2O5
SMILES
COC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])N
InChI
InChI=1S/C9H10N2O5/c1-15-8-4-6(10)7(11(13)14)3-5(8)9(12)16-2/h3-4H,10H2,1-2H3
InChIKey
CUJURECWKNETII-UHFFFAOYSA-N
Compound name
methyl 4-amino-2-methoxy-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

226.05898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06626 144.0
[M+Na]+ 249.04820 151.8
[M-H]- 225.05170 148.0
[M+NH4]+ 244.09280 161.1
[M+K]+ 265.02214 147.3
[M+H-H2O]+ 209.05624 142.4
[M+HCOO]- 271.05718 169.9
[M+CH3COO]- 285.07283 185.5
[M+Na-2H]- 247.03365 149.5
[M]+ 226.05843 144.9
[M]- 226.05953 144.9
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