CID 63209890

Methyl 3-(chlorosulfonyl)-4-fluoro-5-methylbenzoate

Structural Information

Molecular Formula
C9H8ClFO4S
SMILES
CC1=CC(=CC(=C1F)S(=O)(=O)Cl)C(=O)OC
InChI
InChI=1S/C9H8ClFO4S/c1-5-3-6(9(12)15-2)4-7(8(5)11)16(10,13)14/h3-4H,1-2H3
InChIKey
LLDDDJIXVHWWOT-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-4-fluoro-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

265.9816 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.988876 146.5
[M+Na]+ 288.970818 157.8
[M-H]- 264.974324 150.3
[M+NH4]+ 284.015423 165.1
[M+K]+ 304.944758 154.0
[M+H-H2O]+ 248.978860 141.7
[M+HCOO]- 310.979801 159.2
[M+CH3COO]- 324.995451 191.3
[M+Na-2H]- 286.956266 148.7
[M]+ 265.98105142 153.1
[M]- 265.98214858 153.1
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