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]+ 295.02016 156.6
[M+Na]+ 317.00210 166.6
[M-H]- 293.00560 160.1
[M+NH4]+ 312.04670 173.9
[M+K]+ 332.97604 162.8
[M+H-H2O]+ 277.01014 151.6
[M+HCOO]- 339.01108 167.2
[M+CH3COO]- 353.02673 195.8
[M+Na-2H]- 314.98755 159.5
[M]+ 294.01233 162.9
[M]- 294.01343 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.