CID 23366774

Methyl 4-fluoro-5-methoxy-2-nitrobenzoate

Structural Information

Molecular Formula
C9H8FNO5
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])F
InChI
InChI=1S/C9H8FNO5/c1-15-8-3-5(9(12)16-2)7(11(13)14)4-6(8)10/h3-4H,1-2H3
InChIKey
QLBGQKDRKJSSFI-UHFFFAOYSA-N
Compound name
methyl 4-fluoro-5-methoxy-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

229.03865 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04593 142.3
[M+Na]+ 252.02787 151.2
[M-H]- 228.03137 145.6
[M+NH4]+ 247.07247 159.9
[M+K]+ 268.00181 146.6
[M+H-H2O]+ 212.03591 140.2
[M+HCOO]- 274.03685 166.9
[M+CH3COO]- 288.05250 184.0
[M+Na-2H]- 250.01332 148.0
[M]+ 229.03810 144.0
[M]- 229.03920 144.0
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