CID 3015459

Sodium diisobutylnaphthalenesulfonate

Structural Information

Molecular Formula
C18H24O3S
SMILES
CC(C)CC1=CC2=CC=CC=C2C(=C1CC(C)C)S(=O)(=O)O
InChI
InChI=1S/C18H24O3S/c1-12(2)9-15-11-14-7-5-6-8-16(14)18(22(19,20)21)17(15)10-13(3)4/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21)
InChIKey
KBLAMUYRMZPYLS-UHFFFAOYSA-N
Compound name
2,3-bis(2-methylpropyl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13811
Patents

320.14462 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15190 173.4
[M+Na]+ 343.13384 180.5
[M-H]- 319.13734 176.5
[M+NH4]+ 338.17844 189.0
[M+K]+ 359.10778 176.2
[M+H-H2O]+ 303.14188 167.5
[M+HCOO]- 365.14282 185.4
[M+CH3COO]- 379.15847 207.2
[M+Na-2H]- 341.11929 173.9
[M]+ 320.14407 178.1
[M]- 320.14517 178.1
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