CID 602104

Methyl 4-methoxy-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

211.04807 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 140.8
[M+Na]+ 234.03729 148.7
[M-H]- 210.04079 145.1
[M+NH4]+ 229.08189 158.9
[M+K]+ 250.01123 144.5
[M+H-H2O]+ 194.04533 139.4
[M+HCOO]- 256.04627 166.4
[M+CH3COO]- 270.06192 180.1
[M+Na-2H]- 232.02274 147.5
[M]+ 211.04752 143.1
[M]- 211.04862 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