CID 139597740

C8-dats

Structural Information

Molecular Formula
C14H20O3S
SMILES
CCC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)CC
InChI
InChI=1S/C14H20O3S/c1-3-10-5-6-11(4-2)14-9-12(18(15,16)17)7-8-13(10)14/h7-11H,3-6H2,1-2H3,(H,15,16,17)
InChIKey
WTJWYVHBXQXPPA-UHFFFAOYSA-N
Compound name
5,8-diethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1133 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12058 158.6
[M+Na]+ 291.10252 166.1
[M-H]- 267.10602 161.5
[M+NH4]+ 286.14712 176.4
[M+K]+ 307.07646 161.9
[M+H-H2O]+ 251.11056 153.3
[M+HCOO]- 313.11150 171.2
[M+CH3COO]- 327.12715 194.2
[M+Na-2H]- 289.08797 161.3
[M]+ 268.11275 160.4
[M]- 268.11385 160.4
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.