CID 128025

4-nitrophenyl 2-fluoropropanoate

Structural Information

Molecular Formula
C9H8FNO4
SMILES
CC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])F
InChI
InChI=1S/C9H8FNO4/c1-6(10)9(12)15-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3
InChIKey
PWHWEEINSXYFAE-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-fluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

11
Patents

213.04373 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.051006 140.6
[M+Na]+ 236.032948 147.5
[M-H]- 212.036454 143.2
[M+NH4]+ 231.077553 158.3
[M+K]+ 252.006888 142.8
[M+H-H2O]+ 196.040990 138.4
[M+HCOO]- 258.041931 164.0
[M+CH3COO]- 272.057581 180.4
[M+Na-2H]- 234.018396 146.0
[M]+ 213.04318142 139.4
[M]- 213.04427858 139.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe