CID 12193568

Tert-butyl 2-fluorobenzoate

Structural Information

Molecular Formula
C11H13FO2
SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1F
InChI
InChI=1S/C11H13FO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
InChIKey
JHOWHSGOBPRECA-UHFFFAOYSA-N
Compound name
tert-butyl 2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

196.08995 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09723 140.4
[M+Na]+ 219.07917 148.6
[M-H]- 195.08267 143.2
[M+NH4]+ 214.12377 160.3
[M+K]+ 235.05311 147.3
[M+H-H2O]+ 179.08721 134.4
[M+HCOO]- 241.08815 161.5
[M+CH3COO]- 255.10380 184.2
[M+Na-2H]- 217.06462 145.9
[M]+ 196.08940 141.3
[M]- 196.09050 141.3
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