CID 14761

Becantyl

Structural Information

Molecular Formula
C18H24O3S
SMILES
CC(C)(C)C1=CC2=C(C=C1)C=CC(=C2S(=O)(=O)O)C(C)(C)C
InChI
InChI=1S/C18H24O3S/c1-17(2,3)13-9-7-12-8-10-15(18(4,5)6)16(14(12)11-13)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
InChIKey
ZSMZZYQYLWXOTD-UHFFFAOYSA-N
Compound name
2,7-ditert-butylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

320.14462 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15190 178.3
[M+Na]+ 343.13384 189.9
[M+NH4]+ 338.17844 185.3
[M+K]+ 359.10778 183.0
[M-H]- 319.13734 178.5
[M+Na-2H]- 341.11929 182.6
[M]+ 320.14407 180.7
[M]- 320.14517 180.7
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