CID 172066

Einecs 268-004-7

Structural Information

Molecular Formula
C20H28O3S
SMILES
CCC(C)(C)C1=CC2=CC=CC=C2C(=C1C(C)(C)CC)S(=O)(=O)O
InChI
InChI=1S/C20H28O3S/c1-7-19(3,4)16-13-14-11-9-10-12-15(14)18(24(21,22)23)17(16)20(5,6)8-2/h9-13H,7-8H2,1-6H3,(H,21,22,23)
InChIKey
HHEPYQZHRIDQIJ-UHFFFAOYSA-N
Compound name
2,3-bis(2-methylbutan-2-yl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.1759 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.183176 183.1
[M+Na]+ 371.165118 190.4
[M-H]- 347.168624 186.1
[M+NH4]+ 366.209723 197.8
[M+K]+ 387.139058 185.9
[M+H-H2O]+ 331.173160 177.5
[M+HCOO]- 393.174101 193.4
[M+CH3COO]- 407.189751 212.4
[M+Na-2H]- 369.150566 187.0
[M]+ 348.17535142 188.6
[M]- 348.17644858 188.6
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