CID 458334

Schembl8926663

Structural Information

Molecular Formula
C10H14O4S
SMILES
CC1=C(C(=C(C=C1)C(C)C)O)S(=O)(=O)O
InChI
InChI=1S/C10H14O4S/c1-6(2)8-5-4-7(3)10(9(8)11)15(12,13)14/h4-6,11H,1-3H3,(H,12,13,14)
InChIKey
VOPUYESTUDFQCK-UHFFFAOYSA-N
Compound name
2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

230.06128 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06856 146.1
[M+Na]+ 253.05050 155.0
[M-H]- 229.05400 148.0
[M+NH4]+ 248.09510 163.8
[M+K]+ 269.02444 151.9
[M+H-H2O]+ 213.05854 141.4
[M+HCOO]- 275.05948 160.6
[M+CH3COO]- 289.07513 184.4
[M+Na-2H]- 251.03595 147.6
[M]+ 230.06073 149.2
[M]- 230.06183 149.2
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.