CID 20488465

Methyl 2-chloro-6-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C8H6Cl2O4S
SMILES
COC(=O)C1=C(C=CC=C1Cl)S(=O)(=O)Cl
InChI
InChI=1S/C8H6Cl2O4S/c1-14-8(11)7-5(9)3-2-4-6(7)15(10,12)13/h2-4H,1H3
InChIKey
JCWPOAFRJQXRKG-UHFFFAOYSA-N
Compound name
methyl 2-chloro-6-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

267.93637 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.943646 146.1
[M+Na]+ 290.925588 157.1
[M-H]- 266.929094 150.7
[M+NH4]+ 285.970193 164.8
[M+K]+ 306.899528 152.7
[M+H-H2O]+ 250.933630 143.1
[M+HCOO]- 312.934571 155.2
[M+CH3COO]- 326.950221 189.0
[M+Na-2H]- 288.911036 149.3
[M]+ 267.93582142 153.9
[M]- 267.93691858 153.9
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