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]+ 330.88374 144.8
[M+Na]+ 352.86568 159.9
[M-H]- 328.86918 151.4
[M+NH4]+ 347.91028 164.6
[M+K]+ 368.83962 147.0
[M+H-H2O]+ 312.87372 145.8
[M+HCOO]- 374.87466 156.0
[M+CH3COO]- 388.89031 197.7
[M+Na-2H]- 350.85113 149.6
[M]+ 329.87591 169.2
[M]- 329.87701 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