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]+ 325.18318 176.4
[M+Na]+ 347.16512 182.1
[M-H]- 323.16862 178.5
[M+NH4]+ 342.20972 191.9
[M+K]+ 363.13906 177.0
[M+H-H2O]+ 307.17316 170.3
[M+HCOO]- 369.17410 187.6
[M+CH3COO]- 383.18975 206.2
[M+Na-2H]- 345.15057 177.1
[M]+ 324.17535 179.5
[M]- 324.17645 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.