CID 3085507

Benzenesulfonic acid, 3,5-dichloro-2-hydroxy-4-methyl-

Structural Information

Molecular Formula
C7H6Cl2O4S
SMILES
CC1=C(C=C(C(=C1Cl)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C7H6Cl2O4S/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9/h2,10H,1H3,(H,11,12,13)
InChIKey
OFKATMOSWWAWCZ-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-hydroxy-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.93639 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.94367 142.1
[M+Na]+ 278.92561 154.1
[M-H]- 254.92911 144.5
[M+NH4]+ 273.97021 160.4
[M+K]+ 294.89955 148.4
[M+H-H2O]+ 238.93365 140.2
[M+HCOO]- 300.93459 149.2
[M+CH3COO]- 314.95024 184.4
[M+Na-2H]- 276.91106 144.7
[M]+ 255.93584 147.8
[M]- 255.93694 147.8
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