CID 6455580

Sodium isoheptylbenzenesulfonate

Structural Information

Molecular Formula
C13H20O3S
SMILES
CC(C)CCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C13H20O3S/c1-11(2)7-3-4-8-12-9-5-6-10-13(12)17(14,15)16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,14,15,16)
InChIKey
QEPBEWTZZFHWJN-UHFFFAOYSA-N
Compound name
2-(5-methylhexyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

256.1133 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12058 157.8
[M+Na]+ 279.10252 164.4
[M-H]- 255.10602 159.9
[M+NH4]+ 274.14712 174.7
[M+K]+ 295.07646 160.8
[M+H-H2O]+ 239.11056 151.9
[M+HCOO]- 301.11150 172.7
[M+CH3COO]- 315.12715 191.3
[M+Na-2H]- 277.08797 159.2
[M]+ 256.11275 161.6
[M]- 256.11385 161.6
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.