CID 53216604

Tert-butyl 2-chloro-5-fluorobenzoate

Structural Information

Molecular Formula
C11H12ClFO2
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1)F)Cl
InChI
InChI=1S/C11H12ClFO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,1-3H3
InChIKey
JFEFMXISBNOWHV-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloro-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.05098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.05826 145.1
[M+Na]+ 253.04020 155.0
[M-H]- 229.04370 148.1
[M+NH4]+ 248.08480 164.7
[M+K]+ 269.01414 151.6
[M+H-H2O]+ 213.04824 140.1
[M+HCOO]- 275.04918 161.6
[M+CH3COO]- 289.06483 189.2
[M+Na-2H]- 251.02565 149.5
[M]+ 230.05043 148.4
[M]- 230.05153 148.4
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

No patent data available for this compound.