CID 116684761

1690503-05-9

Structural Information

Molecular Formula
C7H3Cl3O4S
SMILES
C1=C(C=C(C(=C1Cl)S(=O)(=O)Cl)Cl)C(=O)O
InChI
InChI=1S/C7H3Cl3O4S/c8-4-1-3(7(11)12)2-5(9)6(4)15(10,13)14/h1-2H,(H,11,12)
InChIKey
HNIWVCHWSSRYES-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-chlorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.88177 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.889046 145.8
[M+Na]+ 310.870988 157.1
[M-H]- 286.874494 148.5
[M+NH4]+ 305.915593 163.1
[M+K]+ 326.844928 151.6
[M+H-H2O]+ 270.879030 144.5
[M+HCOO]- 332.879971 148.5
[M+CH3COO]- 346.895621 190.9
[M+Na-2H]- 308.856436 147.6
[M]+ 287.88122142 151.7
[M]- 287.88231858 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

No patent data available for this compound.