CID 139596864

C7-dats

Structural Information

Molecular Formula
C13H18O3S
SMILES
CCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)C
InChI
InChI=1S/C13H18O3S/c1-3-10-5-4-9(2)12-7-6-11(8-13(10)12)17(14,15)16/h6-10H,3-5H2,1-2H3,(H,14,15,16)
InChIKey
QYBZLYLYFRDAFN-UHFFFAOYSA-N
Compound name
8-ethyl-5-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.09767 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10495 154.1
[M+Na]+ 277.08689 162.1
[M-H]- 253.09039 157.3
[M+NH4]+ 272.13149 172.5
[M+K]+ 293.06083 158.1
[M+H-H2O]+ 237.09493 149.0
[M+HCOO]- 299.09587 167.1
[M+CH3COO]- 313.11152 191.2
[M+Na-2H]- 275.07234 157.3
[M]+ 254.09712 155.5
[M]- 254.09822 155.5
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.