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 139.4
[M+Na]+ 232.02164 147.6
[M-H]- 208.02514 143.8
[M+NH4]+ 227.06624 157.5
[M+K]+ 247.99558 142.9
[M+H-H2O]+ 192.02968 138.2
[M+HCOO]- 254.03062 165.2
[M+CH3COO]- 268.04627 179.1
[M+Na-2H]- 230.00709 146.2
[M]+ 209.03187 141.1
[M]- 209.03297 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