CID 139597027

C19-dats

Structural Information

Molecular Formula
C25H42O3S
SMILES
CCCCCCCCC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)CCCCCCC
InChI
InChI=1S/C25H42O3S/c1-3-5-7-9-11-13-14-21-16-17-22(15-12-10-8-6-4-2)25-20-23(29(26,27)28)18-19-24(21)25/h18-22H,3-17H2,1-2H3,(H,26,27,28)
InChIKey
SATGBNLTXNKXPQ-UHFFFAOYSA-N
Compound name
8-heptyl-5-octyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.28546 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.29274 206.8
[M+Na]+ 445.27468 209.2
[M-H]- 421.27818 207.3
[M+NH4]+ 440.31928 218.1
[M+K]+ 461.24862 202.6
[M+H-H2O]+ 405.28272 199.2
[M+HCOO]- 467.28366 215.5
[M+CH3COO]- 481.29931 226.9
[M+Na-2H]- 443.26013 204.1
[M]+ 422.28491 212.2
[M]- 422.28601 212.2
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.