CID 53432588

Tert-butyl 4-bromo-2,6-difluorobenzoate

Structural Information

Molecular Formula
C11H11BrF2O2
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1F)Br)F
InChI
InChI=1S/C11H11BrF2O2/c1-11(2,3)16-10(15)9-7(13)4-6(12)5-8(9)14/h4-5H,1-3H3
InChIKey
KKTKGKORENKLNV-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2,6-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

291.99106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.99834 155.7
[M+Na]+ 314.98028 168.6
[M-H]- 290.98378 160.2
[M+NH4]+ 310.02488 175.7
[M+K]+ 330.95422 157.5
[M+H-H2O]+ 274.98832 154.6
[M+HCOO]- 336.98926 173.2
[M+CH3COO]- 351.00491 198.7
[M+Na-2H]- 312.96573 159.9
[M]+ 291.99051 174.4
[M]- 291.99161 174.4
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