CID 590805

Methyl 2-methoxy-3-nitrobenzoate

Structural Information

Molecular Formula
C9H9NO5
SMILES
COC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C9H9NO5/c1-14-8-6(9(11)15-2)4-3-5-7(8)10(12)13/h3-5H,1-2H3
InChIKey
PDQVHYWBXXTBTM-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

297
Patents

211.04807 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 140.8
[M+Na]+ 234.037288 148.7
[M-H]- 210.040794 145.1
[M+NH4]+ 229.081893 158.9
[M+K]+ 250.011228 144.5
[M+H-H2O]+ 194.045330 139.4
[M+HCOO]- 256.046271 166.4
[M+CH3COO]- 270.061921 180.1
[M+Na-2H]- 232.022736 147.5
[M]+ 211.04752142 143.1
[M]- 211.04861858 143.1
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