CID 61704618

Methyl 4-bromo-3-(chlorosulfonyl)-5-fluorobenzoate

Structural Information

Molecular Formula
C8H5BrClFO4S
SMILES
COC(=O)C1=CC(=C(C(=C1)S(=O)(=O)Cl)Br)F
InChI
InChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-5(11)7(9)6(3-4)16(10,13)14/h2-3H,1H3
InChIKey
URAAFJAHZIQKCN-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

329.87646 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.883736 144.8
[M+Na]+ 352.865678 159.9
[M-H]- 328.869184 151.4
[M+NH4]+ 347.910283 164.6
[M+K]+ 368.839618 147.0
[M+H-H2O]+ 312.873720 145.8
[M+HCOO]- 374.874661 156.0
[M+CH3COO]- 388.890311 197.7
[M+Na-2H]- 350.851126 149.6
[M]+ 329.87591142 169.2
[M]- 329.87700858 169.2
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