CID 229551

3386-32-1

Structural Information

Molecular Formula
C25H44O3S
SMILES
CCCCCCCCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-29(26,27)25-21-19-24(2)20-22-25/h19-22H,3-18,23H2,1-2H3
InChIKey
IZSBVVGANRHKEE-UHFFFAOYSA-N
Compound name
octadecyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

424.30112 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30840 210.2
[M+Na]+ 447.29034 212.3
[M-H]- 423.29384 211.2
[M+NH4]+ 442.33494 221.0
[M+K]+ 463.26428 206.2
[M+H-H2O]+ 407.29838 201.5
[M+HCOO]- 469.29932 223.7
[M+CH3COO]- 483.31497 228.6
[M+Na-2H]- 445.27579 207.3
[M]+ 424.30057 220.8
[M]- 424.30167 220.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe