CID 11064618

Methyl 2-fluoro-3,5-dinitrobenzoate

Structural Information

Molecular Formula
C8H5FN2O6
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C8H5FN2O6/c1-17-8(12)5-2-4(10(13)14)3-6(7(5)9)11(15)16/h2-3H,1H3
InChIKey
ONWYSHWKVSVXQQ-UHFFFAOYSA-N
Compound name
methyl 2-fluoro-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

244.01317 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.02045 145.9
[M+Na]+ 267.00239 153.4
[M-H]- 243.00589 148.9
[M+NH4]+ 262.04699 161.2
[M+K]+ 282.97633 144.6
[M+H-H2O]+ 227.01043 147.9
[M+HCOO]- 289.01137 170.6
[M+CH3COO]- 303.02702 181.3
[M+Na-2H]- 264.98784 153.0
[M]+ 244.01262 144.0
[M]- 244.01372 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