CID 138986459

2060616-64-8

Structural Information

Molecular Formula
C11H11BrClFO2
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1Cl)Br)F
InChI
InChI=1S/C11H11BrClFO2/c1-11(2,3)16-10(15)6-4-9(14)7(12)5-8(6)13/h4-5H,1-3H3
InChIKey
VLOVPCVKWNDQRY-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2-chloro-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.9615 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.96878 156.0
[M+Na]+ 330.95072 169.9
[M-H]- 306.95422 161.8
[M+NH4]+ 325.99532 176.4
[M+K]+ 346.92466 157.2
[M+H-H2O]+ 290.95876 156.6
[M+HCOO]- 352.95970 170.2
[M+CH3COO]- 366.97535 199.7
[M+Na-2H]- 328.93617 160.7
[M]+ 307.96095 177.8
[M]- 307.96205 177.8
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.