CID 139595256

C12-dats

Structural Information

Molecular Formula
C18H28O3S
SMILES
CCCCCCCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)C
InChI
InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-15-10-9-14(2)17-12-11-16(13-18(15)17)22(19,20)21/h11-15H,3-10H2,1-2H3,(H,19,20,21)
InChIKey
HLOWFOZRIFTRAW-UHFFFAOYSA-N
Compound name
8-heptyl-5-methyl-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

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.183176 176.4
[M+Na]+ 347.165118 182.1
[M-H]- 323.168624 178.5
[M+NH4]+ 342.209723 191.9
[M+K]+ 363.139058 177.0
[M+H-H2O]+ 307.173160 170.3
[M+HCOO]- 369.174101 187.6
[M+CH3COO]- 383.189751 206.2
[M+Na-2H]- 345.150566 177.1
[M]+ 324.17535142 179.5
[M]- 324.17644858 179.5
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.