CID 435710

61575-12-0

Structural Information

Molecular Formula
C22H30O8S2
SMILES
C1=CC(=CC=C1OCCCCCCCCCCOC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H30O8S2/c23-31(24,25)21-13-9-19(10-14-21)29-17-7-5-3-1-2-4-6-8-18-30-20-11-15-22(16-12-20)32(26,27)28/h9-16H,1-8,17-18H2,(H,23,24,25)(H,26,27,28)
InChIKey
DKEYFPUXDZCQIQ-UHFFFAOYSA-N
Compound name
4-[10-(4-sulfophenoxy)decoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

486.1382 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.14548 212.5
[M+Na]+ 509.12742 215.5
[M-H]- 485.13092 214.3
[M+NH4]+ 504.17202 218.2
[M+K]+ 525.10136 209.4
[M+H-H2O]+ 469.13546 203.7
[M+HCOO]- 531.13640 219.8
[M+CH3COO]- 545.15205 225.5
[M+Na-2H]- 507.11287 214.3
[M]+ 486.13765 221.2
[M]- 486.13875 221.2
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