CID 101695053

C9-dats

Structural Information

Molecular Formula
C15H22O3S
SMILES
CCCCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)C
InChI
InChI=1S/C15H22O3S/c1-3-4-5-12-7-6-11(2)14-9-8-13(10-15(12)14)19(16,17)18/h8-12H,3-7H2,1-2H3,(H,16,17,18)
InChIKey
OLFWXCLPJNCKDG-UHFFFAOYSA-N
Compound name
8-butyl-5-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

282.12897 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13625 163.1
[M+Na]+ 305.11819 170.1
[M-H]- 281.12169 165.8
[M+NH4]+ 300.16279 180.3
[M+K]+ 321.09213 165.7
[M+H-H2O]+ 265.12623 157.6
[M+HCOO]- 327.12717 175.3
[M+CH3COO]- 341.14282 197.2
[M+Na-2H]- 303.10364 165.3
[M]+ 282.12842 165.2
[M]- 282.12952 165.2
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

patents stripe