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

123
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 162.3
[M+Na]+ 293.11819 168.4
[M-H]- 269.12169 164.2
[M+NH4]+ 288.16279 178.6
[M+K]+ 309.09213 164.6
[M+H-H2O]+ 253.12623 156.2
[M+HCOO]- 315.12717 176.8
[M+CH3COO]- 329.14282 194.3
[M+Na-2H]- 291.10364 163.2
[M]+ 270.12842 166.4
[M]- 270.12952 166.4
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