CID 125448973

Methyl 5-(chlorosulfonyl)-2-fluoro-4-methoxybenzoate

Structural Information

Molecular Formula
C9H8ClFO5S
SMILES
COC1=C(C=C(C(=C1)F)C(=O)OC)S(=O)(=O)Cl
InChI
InChI=1S/C9H8ClFO5S/c1-15-7-4-6(11)5(9(12)16-2)3-8(7)17(10,13)14/h3-4H,1-2H3
InChIKey
AATHIWGAMVPUCT-UHFFFAOYSA-N
Compound name
methyl 5-chlorosulfonyl-2-fluoro-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.9765 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.98378 149.4
[M+Na]+ 304.96572 160.5
[M-H]- 280.96922 153.2
[M+NH4]+ 300.01032 167.2
[M+K]+ 320.93966 157.3
[M+H-H2O]+ 264.97376 144.4
[M+HCOO]- 326.97470 162.3
[M+CH3COO]- 340.99035 193.4
[M+Na-2H]- 302.95117 151.9
[M]+ 281.97595 157.5
[M]- 281.97705 157.5
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.