CID 65397321

Tert-butyl 3-(chlorosulfonyl)-4-fluorobenzoate

Structural Information

Molecular Formula
C11H12ClFO4S
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)F)S(=O)(=O)Cl
InChI
InChI=1S/C11H12ClFO4S/c1-11(2,3)17-10(14)7-4-5-8(13)9(6-7)18(12,15)16/h4-6H,1-3H3
InChIKey
AGAVAWBFEGREPR-UHFFFAOYSA-N
Compound name
tert-butyl 3-chlorosulfonyl-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.01288 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.020156 156.6
[M+Na]+ 317.002098 166.6
[M-H]- 293.005604 160.1
[M+NH4]+ 312.046703 173.9
[M+K]+ 332.976038 162.8
[M+H-H2O]+ 277.010140 151.6
[M+HCOO]- 339.011081 167.2
[M+CH3COO]- 353.026731 195.8
[M+Na-2H]- 314.987546 159.5
[M]+ 294.01233142 162.9
[M]- 294.01342858 162.9
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.