CID 3965400

4-fluorophenyl 3-nitrobenzoate

Structural Information

Molecular Formula
C13H8FNO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC2=CC=C(C=C2)F
InChI
InChI=1S/C13H8FNO4/c14-10-4-6-12(7-5-10)19-13(16)9-2-1-3-11(8-9)15(17)18/h1-8H
InChIKey
HKXXHQPKPAFNGG-UHFFFAOYSA-N
Compound name
(4-fluorophenyl) 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.04373 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.051006 153.2
[M+Na]+ 284.032948 160.4
[M-H]- 260.036454 159.0
[M+NH4]+ 279.077553 168.6
[M+K]+ 300.006888 153.7
[M+H-H2O]+ 244.040990 149.3
[M+HCOO]- 306.041931 177.5
[M+CH3COO]- 320.057581 188.7
[M+Na-2H]- 282.018396 159.6
[M]+ 261.04318142 151.9
[M]- 261.04427858 151.9
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

No patent data available for this compound.