CID 172176

Calcium bis(didodecylbenzenesulphonate)

Structural Information

Molecular Formula
C30H54O3S
SMILES
CCCCCCCCCCCCC1=C(C(=CC=C1)S(=O)(=O)O)CCCCCCCCCCCC
InChI
InChI=1S/C30H54O3S/c1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(34(31,32)33)29(28)26-22-20-18-16-14-12-10-8-6-4-2/h23,25,27H,3-22,24,26H2,1-2H3,(H,31,32,33)
InChIKey
IRXPXBIZOBAGTM-UHFFFAOYSA-N
Compound name
2,3-didodecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1185
Patents

494.37936 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.38664 230.2
[M+Na]+ 517.36858 230.3
[M-H]- 493.37208 229.0
[M+NH4]+ 512.41318 237.5
[M+K]+ 533.34252 222.4
[M+H-H2O]+ 477.37662 221.0
[M+HCOO]- 539.37756 240.4
[M+CH3COO]- 553.39321 241.8
[M+Na-2H]- 515.35403 224.0
[M]+ 494.37881 241.0
[M]- 494.37991 241.0
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