CID 21721

Ethyl dibunate

Structural Information

Molecular Formula
C20H28O3S
SMILES
CCOS(=O)(=O)C1=C2C=CC(=CC2=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3
InChIKey
ZAMACTJOCIFTPJ-UHFFFAOYSA-N
Compound name
ethyl 3,6-ditert-butylnaphthalene-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

668
Patents

348.1759 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18318 183.3
[M+Na]+ 371.16512 191.3
[M-H]- 347.16862 187.9
[M+NH4]+ 366.20972 198.9
[M+K]+ 387.13906 187.7
[M+H-H2O]+ 331.17316 177.5
[M+HCOO]- 393.17410 195.2
[M+CH3COO]- 407.18975 213.5
[M+Na-2H]- 369.15057 187.6
[M]+ 348.17535 190.6
[M]- 348.17645 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe