CID 177799250

4-[(tert-butoxy)carbonyl]-2,3-difluorobenzoic acid

Structural Information

Molecular Formula
C12H12F2O4
SMILES
CC(C)(C)OC(=O)C1=C(C(=C(C=C1)C(=O)O)F)F
InChI
InChI=1S/C12H12F2O4/c1-12(2,3)18-11(17)7-5-4-6(10(15)16)8(13)9(7)14/h4-5H,1-3H3,(H,15,16)
InChIKey
SMYABNANJPMAPL-UHFFFAOYSA-N
Compound name
2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.07037 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.077646 151.0
[M+Na]+ 281.059588 160.0
[M-H]- 257.063094 151.5
[M+NH4]+ 276.104193 167.8
[M+K]+ 297.033528 158.2
[M+H-H2O]+ 241.067630 144.3
[M+HCOO]- 303.068571 168.7
[M+CH3COO]- 317.084221 194.0
[M+Na-2H]- 279.045036 152.6
[M]+ 258.06982142 151.5
[M]- 258.07091858 151.5
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

No patent data available for this compound.