CID 43436758

Methyl 2-chloro-5-(chlorosulfonyl)-4-fluorobenzoate

Structural Information

Molecular Formula
C8H5Cl2FO4S
SMILES
COC(=O)C1=CC(=C(C=C1Cl)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-7(16(10,13)14)6(11)3-5(4)9/h2-3H,1H3
InChIKey
AULCPHOWJWXGCA-UHFFFAOYSA-N
Compound name
methyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

285.92697 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.93425 146.5
[M+Na]+ 308.91619 158.4
[M-H]- 284.91969 150.1
[M+NH4]+ 303.96079 164.7
[M+K]+ 324.89013 153.6
[M+H-H2O]+ 268.92423 142.9
[M+HCOO]- 330.92517 154.6
[M+CH3COO]- 344.94082 192.9
[M+Na-2H]- 306.90164 148.7
[M]+ 285.92642 153.7
[M]- 285.92752 153.7
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