CID 138395981

C6-dats

Structural Information

Molecular Formula
C12H16O3S
SMILES
CC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)C
InChI
InChI=1S/C12H16O3S/c1-8-3-4-9(2)12-7-10(16(13,14)15)5-6-11(8)12/h5-9H,3-4H2,1-2H3,(H,13,14,15)
InChIKey
FMSLBJBLYXJZOD-UHFFFAOYSA-N
Compound name
5,8-dimethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.08202 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08930 149.6
[M+Na]+ 263.07124 158.0
[M-H]- 239.07474 153.0
[M+NH4]+ 258.11584 168.6
[M+K]+ 279.04518 154.3
[M+H-H2O]+ 223.07928 144.7
[M+HCOO]- 285.08022 162.9
[M+CH3COO]- 299.09587 188.2
[M+Na-2H]- 261.05669 153.3
[M]+ 240.08147 150.7
[M]- 240.08257 150.7
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.