CID 43363651

Methyl 5-(chlorosulfonyl)-2,4-difluorobenzoate

Structural Information

Molecular Formula
C8H5ClF2O4S
SMILES
COC(=O)C1=CC(=C(C=C1F)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H5ClF2O4S/c1-15-8(12)4-2-7(16(9,13)14)6(11)3-5(4)10/h2-3H,1H3
InChIKey
YISREXSAILYBAW-UHFFFAOYSA-N
Compound name
methyl 5-chlorosulfonyl-2,4-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

269.9565 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.96378 144.0
[M+Na]+ 292.94572 155.7
[M-H]- 268.94922 146.5
[M+NH4]+ 287.99032 162.3
[M+K]+ 308.91966 151.7
[M+H-H2O]+ 252.95376 138.3
[M+HCOO]- 314.95470 155.9
[M+CH3COO]- 328.97035 191.0
[M+Na-2H]- 290.93117 146.1
[M]+ 269.95595 149.1
[M]- 269.95705 149.1
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