CID 9471

4-fluorobutyl benzoate

Structural Information

Molecular Formula
C11H13FO2
SMILES
C1=CC=C(C=C1)C(=O)OCCCCF
InChI
InChI=1S/C11H13FO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey
RQAPPUJQAWSNMH-UHFFFAOYSA-N
Compound name
4-fluorobutyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

196.08995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.097226 141.7
[M+Na]+ 219.079168 148.4
[M-H]- 195.082674 143.6
[M+NH4]+ 214.123773 160.9
[M+K]+ 235.053108 146.4
[M+H-H2O]+ 179.087210 134.6
[M+HCOO]- 241.088151 164.3
[M+CH3COO]- 255.103801 183.4
[M+Na-2H]- 217.064616 147.0
[M]+ 196.08940142 142.7
[M]- 196.09049858 142.7
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