CID 101013

Benzoic acid, 4-amino-2-methoxy-5-nitro-, methyl ester

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
2
Annotation Hits

0
References

44
Patents

226.05898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.066256 144.0
[M+Na]+ 249.048198 151.8
[M-H]- 225.051704 148.0
[M+NH4]+ 244.092803 161.1
[M+K]+ 265.022138 147.3
[M+H-H2O]+ 209.056240 142.4
[M+HCOO]- 271.057181 169.9
[M+CH3COO]- 285.072831 185.5
[M+Na-2H]- 247.033646 149.5
[M]+ 226.05843142 144.9
[M]- 226.05952858 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