CID 10846077

Methyl 3-formyl-5-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

209.03242 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.039696 139.4
[M+Na]+ 232.021638 147.6
[M-H]- 208.025144 143.8
[M+NH4]+ 227.066243 157.5
[M+K]+ 247.995578 142.9
[M+H-H2O]+ 192.029680 138.2
[M+HCOO]- 254.030621 165.2
[M+CH3COO]- 268.046271 179.1
[M+Na-2H]- 230.007086 146.2
[M]+ 209.03187142 141.1
[M]- 209.03296858 141.1
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