CID 139596300

C16-dats

Structural Information

Molecular Formula
C22H36O3S
SMILES
CCCCCCCC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)CCCCC
InChI
InChI=1S/C22H36O3S/c1-3-5-7-8-10-12-18-13-14-19(11-9-6-4-2)22-17-20(26(23,24)25)15-16-21(18)22/h15-19H,3-14H2,1-2H3,(H,23,24,25)
InChIKey
NSSHWUGJTKRXNB-UHFFFAOYSA-N
Compound name
5-heptyl-8-pentyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.23853 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24581 193.9
[M+Na]+ 403.22775 197.7
[M-H]- 379.23125 195.1
[M+NH4]+ 398.27235 207.0
[M+K]+ 419.20169 191.7
[M+H-H2O]+ 363.23579 186.9
[M+HCOO]- 425.23673 203.7
[M+CH3COO]- 439.25238 218.0
[M+Na-2H]- 401.21320 192.6
[M]+ 380.23798 198.3
[M]- 380.23908 198.3
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.