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]+ 255.104946 154.1
[M+Na]+ 277.086888 162.1
[M-H]- 253.090394 157.3
[M+NH4]+ 272.131493 172.5
[M+K]+ 293.060828 158.1
[M+H-H2O]+ 237.094930 149.0
[M+HCOO]- 299.095871 167.1
[M+CH3COO]- 313.111521 191.2
[M+Na-2H]- 275.072336 157.3
[M]+ 254.09712142 155.5
[M]- 254.09821858 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.