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

0
Patents

256.1133 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.120576 157.8
[M+Na]+ 279.102518 164.4
[M-H]- 255.106024 159.9
[M+NH4]+ 274.147123 174.7
[M+K]+ 295.076458 160.8
[M+H-H2O]+ 239.110560 151.9
[M+HCOO]- 301.111501 172.7
[M+CH3COO]- 315.127151 191.3
[M+Na-2H]- 277.087966 159.2
[M]+ 256.11275142 161.6
[M]- 256.11384858 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.