CID 156596281

Ns00132678

Structural Information

Molecular Formula
C18H28O3S
SMILES
CC(C)C1CCCC2=C1C=C(C=C2C(C)C(C)C)S(=O)(=O)O
InChI
InChI=1S/C18H28O3S/c1-11(2)13(5)17-9-14(22(19,20)21)10-18-15(12(3)4)7-6-8-16(17)18/h9-13,15H,6-8H2,1-5H3,(H,19,20,21)
InChIKey
XTHNHSGBFFOJQA-UHFFFAOYSA-N
Compound name
4-(3-methylbutan-2-yl)-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1759 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.183176 174.0
[M+Na]+ 347.165118 178.7
[M-H]- 323.168624 176.2
[M+NH4]+ 342.209723 189.2
[M+K]+ 363.139058 175.4
[M+H-H2O]+ 307.173160 168.6
[M+HCOO]- 369.174101 182.1
[M+CH3COO]- 383.189751 208.8
[M+Na-2H]- 345.150566 171.9
[M]+ 324.17535142 175.5
[M]- 324.17644858 175.5
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.