CID 3457222

Methyl 4-formyl-3-nitrobenzoate

Structural Information

Molecular Formula
C9H7NO5
SMILES
COC(=O)C1=CC(=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3
InChIKey
WGOOPYYIMZJWMA-UHFFFAOYSA-N
Compound name
methyl 4-formyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

493
Patents

209.03242 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03970 140.1
[M+Na]+ 232.02164 152.7
[M+NH4]+ 227.06624 146.7
[M+K]+ 247.99558 150.8
[M-H]- 208.02514 141.8
[M+Na-2H]- 230.00709 145.3
[M]+ 209.03187 142.1
[M]- 209.03297 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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