CID 63839514

Tert-butyl 2,3-difluorobenzoate

Structural Information

Molecular Formula
C11H12F2O2
SMILES
CC(C)(C)OC(=O)C1=C(C(=CC=C1)F)F
InChI
InChI=1S/C11H12F2O2/c1-11(2,3)15-10(14)7-5-4-6-8(12)9(7)13/h4-6H,1-3H3
InChIKey
JIQHQAHVSQGLSI-UHFFFAOYSA-N
Compound name
tert-butyl 2,3-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

214.08054 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08782 142.5
[M+Na]+ 237.06976 151.7
[M-H]- 213.07326 144.2
[M+NH4]+ 232.11436 161.8
[M+K]+ 253.04370 149.9
[M+H-H2O]+ 197.07780 135.7
[M+HCOO]- 259.07874 162.5
[M+CH3COO]- 273.09439 188.1
[M+Na-2H]- 235.05521 146.7
[M]+ 214.07999 142.5
[M]- 214.08109 142.5
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