CID 299181

3-durenesulfonic acid, sodium salt

Structural Information

Molecular Formula
C10H14O3S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)O)C)C
InChI
InChI=1S/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3,(H,11,12,13)
InChIKey
KJJMOCUMRBSKTE-UHFFFAOYSA-N
Compound name
2,3,5,6-tetramethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

214.06636 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07364 141.5
[M+Na]+ 237.05558 152.2
[M-H]- 213.05908 145.3
[M+NH4]+ 232.10018 161.1
[M+K]+ 253.02952 149.0
[M+H-H2O]+ 197.06362 136.9
[M+HCOO]- 259.06456 158.3
[M+CH3COO]- 273.08021 185.1
[M+Na-2H]- 235.04103 143.7
[M]+ 214.06581 146.0
[M]- 214.06691 146.0
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.