CID 73557346

167747-77-5

Structural Information

Molecular Formula
C18H30O3S
SMILES
CC(C)CC(C)CC(C)CC(C)C1=CC(=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-13(2)9-14(3)10-15(4)11-16(5)17-7-6-8-18(12-17)22(19,20)21/h6-8,12-16H,9-11H2,1-5H3,(H,19,20,21)
InChIKey
PKDYEAVTLKOWCX-UHFFFAOYSA-N
Compound name
3-(4,6,8-trimethylnonan-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.19156 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19884 178.1
[M+Na]+ 349.18078 181.5
[M-H]- 325.18428 179.4
[M+NH4]+ 344.22538 191.8
[M+K]+ 365.15472 178.5
[M+H-H2O]+ 309.18882 171.8
[M+HCOO]- 371.18976 188.2
[M+CH3COO]- 385.20541 208.8
[M+Na-2H]- 347.16623 174.1
[M]+ 326.19101 181.9
[M]- 326.19211 181.9
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.