CID 3538216

2,6-dichloro-3-(chlorosulfonyl)benzoic acid

Structural Information

Molecular Formula
C7H3Cl3O4S
SMILES
C1=CC(=C(C(=C1S(=O)(=O)Cl)Cl)C(=O)O)Cl
InChI
InChI=1S/C7H3Cl3O4S/c8-3-1-2-4(15(10,13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey
RVCLISIPGZGQPU-UHFFFAOYSA-N
Compound name
2,6-dichloro-3-chlorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

348
Patents

287.88177 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.88905 145.8
[M+Na]+ 310.87099 157.1
[M-H]- 286.87449 148.5
[M+NH4]+ 305.91559 163.1
[M+K]+ 326.84493 151.6
[M+H-H2O]+ 270.87903 144.5
[M+HCOO]- 332.87997 148.5
[M+CH3COO]- 346.89562 190.9
[M+Na-2H]- 308.85644 147.6
[M]+ 287.88122 151.7
[M]- 287.88232 151.7
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