CID 6455578

Sodium isooctylbenzenesulfonate

Structural Information

Molecular Formula
C14H22O3S
SMILES
CC(C)CCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C14H22O3S/c1-12(2)8-4-3-5-9-13-10-6-7-11-14(13)18(15,16)17/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,15,16,17)
InChIKey
ZXRLVNFKDQSHGM-UHFFFAOYSA-N
Compound name
2-(6-methylheptyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

270.12897 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13625 163.5
[M+Na]+ 293.11819 173.6
[M+NH4]+ 288.16279 170.2
[M+K]+ 309.09213 166.2
[M-H]- 269.12169 163.5
[M+Na-2H]- 291.10364 167.2
[M]+ 270.12842 165.3
[M]- 270.12952 165.3
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