CID 89090

2,6-dimethylphenol-4-sulfonic acid

Structural Information

Molecular Formula
C8H10O4S
SMILES
CC1=CC(=CC(=C1O)C)S(=O)(=O)O
InChI
InChI=1S/C8H10O4S/c1-5-3-7(13(10,11)12)4-6(2)8(5)9/h3-4,9H,1-2H3,(H,10,11,12)
InChIKey
DAXOZXAQOUHXEH-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5-dimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

202.02998 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03726 137.8
[M+Na]+ 225.01920 147.9
[M-H]- 201.02270 140.0
[M+NH4]+ 220.06380 156.6
[M+K]+ 240.99314 144.6
[M+H-H2O]+ 185.02724 133.3
[M+HCOO]- 247.02818 153.9
[M+CH3COO]- 261.04383 177.5
[M+Na-2H]- 223.00465 141.2
[M]+ 202.02943 140.7
[M]- 202.03053 140.7
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