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

3
Patents

196.08995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09723 141.7
[M+Na]+ 219.07917 148.4
[M-H]- 195.08267 143.6
[M+NH4]+ 214.12377 160.9
[M+K]+ 235.05311 146.4
[M+H-H2O]+ 179.08721 134.6
[M+HCOO]- 241.08815 164.3
[M+CH3COO]- 255.10380 183.4
[M+Na-2H]- 217.06462 147.0
[M]+ 196.08940 142.7
[M]- 196.09050 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