CID 39377

Nekalin

Structural Information

Molecular Formula
C18H24O3S
SMILES
CC(C)(C)C1=CC2=CC(=C(C=C2C=C1)C(C)(C)C)S(=O)(=O)O
InChI
InChI=1S/C18H24O3S/c1-17(2,3)14-8-7-12-10-15(18(4,5)6)16(22(19,20)21)11-13(12)9-14/h7-11H,1-6H3,(H,19,20,21)
InChIKey
GHJVBQHTTKUXFY-UHFFFAOYSA-N
Compound name
3,7-ditert-butylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 174.4
[M+Na]+ 343.13384 182.9
[M-H]- 319.13734 178.0
[M+NH4]+ 338.17844 190.5
[M+K]+ 359.10778 178.8
[M+H-H2O]+ 303.14188 169.4
[M+HCOO]- 365.14282 185.5
[M+CH3COO]- 379.15847 205.2
[M+Na-2H]- 341.11929 179.3
[M]+ 320.14407 179.2
[M]- 320.14517 179.2
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