CID 146567179

Schembl21957333

Structural Information

Molecular Formula
C12H14BrFO2
SMILES
CC1=CC(=C(C=C1Br)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H14BrFO2/c1-7-5-8(10(14)6-9(7)13)11(15)16-12(2,3)4/h5-6H,1-4H3
InChIKey
LHRVNMFEBYTRCC-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2-fluoro-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

288.0161 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02338 156.1
[M+Na]+ 311.00532 168.5
[M-H]- 287.00882 161.8
[M+NH4]+ 306.04992 176.3
[M+K]+ 326.97926 157.7
[M+H-H2O]+ 271.01336 155.7
[M+HCOO]- 333.01430 174.3
[M+CH3COO]- 347.02995 199.0
[M+Na-2H]- 308.99077 160.5
[M]+ 288.01555 176.3
[M]- 288.01665 176.3
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