CID 58042499

Tert-butyl 5-chloro-2,4-difluorobenzoate

Structural Information

Molecular Formula
C11H11ClF2O2
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1F)F)Cl
InChI
InChI=1S/C11H11ClF2O2/c1-11(2,3)16-10(15)6-4-7(12)9(14)5-8(6)13/h4-5H,1-3H3
InChIKey
JXZKTDJNUFYICB-UHFFFAOYSA-N
Compound name
tert-butyl 5-chloro-2,4-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

248.04156 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04884 146.7
[M+Na]+ 271.03078 157.6
[M-H]- 247.03428 148.7
[M+NH4]+ 266.07538 165.9
[M+K]+ 287.00472 153.8
[M+H-H2O]+ 231.03882 141.0
[M+HCOO]- 293.03976 162.2
[M+CH3COO]- 307.05541 193.1
[M+Na-2H]- 269.01623 150.0
[M]+ 248.04101 149.2
[M]- 248.04211 149.2
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