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]+ 349.18318 183.1
[M+Na]+ 371.16512 190.4
[M-H]- 347.16862 186.1
[M+NH4]+ 366.20972 197.8
[M+K]+ 387.13906 185.9
[M+H-H2O]+ 331.17316 177.5
[M+HCOO]- 393.17410 193.4
[M+CH3COO]- 407.18975 212.4
[M+Na-2H]- 369.15057 187.0
[M]+ 348.17535 188.6
[M]- 348.17645 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