CID 3015434

Octadecylbenzenesulphonic acid

Structural Information

Molecular Formula
C24H42O3S
SMILES
CCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C24H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h18-19,21-22H,2-17,20H2,1H3,(H,25,26,27)
InChIKey
AQQPJNOXVZFTGE-UHFFFAOYSA-N
Compound name
2-octadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1552
Patents

410.28546 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.29274 205.7
[M+Na]+ 433.27468 207.7
[M-H]- 409.27818 205.4
[M+NH4]+ 428.31928 216.3
[M+K]+ 449.24862 201.0
[M+H-H2O]+ 393.28272 197.5
[M+HCOO]- 455.28366 218.0
[M+CH3COO]- 469.29931 223.2
[M+Na-2H]- 431.26013 202.9
[M]+ 410.28491 214.0
[M]- 410.28601 214.0
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