CID 63896642

921212-14-8

Structural Information

Molecular Formula

C₁₁H₁₂F₂O₂

SMILES

CC(C)(C)OC(=O)C1=CC(=C(C=C1)F)F

InChI

InChI=1S/C11H12F2O2/c1-11(2,3)15-10(14)7-4-5-8(12)9(13)6-7/h4-6H,1-3H3

InChIKey

IXBHWBUCIKWDNC-UHFFFAOYSA-N

Compound name

tert-butyl 3,4-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 214.08054 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe