CID 43363650

Methyl 3-(chlorosulfonyl)-4-fluorobenzoate

Structural Information

Molecular Formula
C8H6ClFO4S
SMILES
COC(=O)C1=CC(=C(C=C1)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-3-6(10)7(4-5)15(9,12)13/h2-4H,1H3
InChIKey
OUXKMWVLGUQISR-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

251.96594 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.97322 143.0
[M+Na]+ 274.95516 154.0
[M-H]- 250.95866 146.7
[M+NH4]+ 269.99976 161.9
[M+K]+ 290.92910 150.3
[M+H-H2O]+ 234.96320 138.1
[M+HCOO]- 296.96414 156.0
[M+CH3COO]- 310.97979 187.1
[M+Na-2H]- 272.94061 146.3
[M]+ 251.96539 148.8
[M]- 251.96649 148.8
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

patents stripe