CID 24226050

Methyl 5-chloro-3-(chlorosulfonyl)-2-methoxybenzoate

Structural Information

Molecular Formula
C9H8Cl2O5S
SMILES
COC1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)OC
InChI
InChI=1S/C9H8Cl2O5S/c1-15-8-6(9(12)16-2)3-5(10)4-7(8)17(11,13)14/h3-4H,1-2H3
InChIKey
XJUBQEQOGYVOIN-UHFFFAOYSA-N
Compound name
methyl 5-chloro-3-chlorosulfonyl-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.94696 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.95424 152.1
[M+Na]+ 320.93618 163.3
[M-H]- 296.93968 156.9
[M+NH4]+ 315.98078 169.8
[M+K]+ 336.91012 159.4
[M+H-H2O]+ 280.94422 149.1
[M+HCOO]- 342.94516 161.1
[M+CH3COO]- 356.96081 195.3
[M+Na-2H]- 318.92163 154.5
[M]+ 297.94641 162.1
[M]- 297.94751 162.1
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