CID 136542

3-fluorophenyl acetate

Structural Information

Molecular Formula
C8H7FO2
SMILES
CC(=O)OC1=CC(=CC=C1)F
InChI
InChI=1S/C8H7FO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKey
IAWZWMGUTKRLQB-UHFFFAOYSA-N
Compound name
(3-fluorophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

442
Patents

154.04301 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.05029 126.5
[M+Na]+ 177.03223 135.5
[M-H]- 153.03573 129.5
[M+NH4]+ 172.07683 147.8
[M+K]+ 193.00617 134.4
[M+H-H2O]+ 137.04027 120.4
[M+HCOO]- 199.04121 150.2
[M+CH3COO]- 213.05686 175.4
[M+Na-2H]- 175.01768 132.9
[M]+ 154.04246 126.9
[M]- 154.04356 126.9
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