CID 44153953

72391-21-0

Structural Information

Molecular Formula
C18H30O3S
SMILES
CC(C)CC(C1=CC=C(C=C1)S(=O)(=O)O)C(C)CC(C)(C)C
InChI
InChI=1S/C18H30O3S/c1-13(2)11-17(14(3)12-18(4,5)6)15-7-9-16(10-8-15)22(19,20)21/h7-10,13-14,17H,11-12H2,1-6H3,(H,19,20,21)
InChIKey
FMJHPRMWHCVKRX-UHFFFAOYSA-N
Compound name
4-(2,5,7,7-tetramethyloctan-4-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.19156 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19884 180.3
[M+Na]+ 349.18078 188.4
[M+NH4]+ 344.22538 185.8
[M+K]+ 365.15472 183.2
[M-H]- 325.18428 179.0
[M+Na-2H]- 347.16623 182.5
[M]+ 326.19101 181.5
[M]- 326.19211 181.5
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

No patent data available for this compound.