CID 10512587

Methyl 5-formyl-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
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

No literature data available for this compound.

Patent stripe

patents stripe