CID 90659502

Einecs 272-526-0

Structural Information

Molecular Formula
C16H34O9S
SMILES
CC(COC(C)COCCC(COCC(C)OCC(C)O)S(=O)(=O)O)O
InChI
InChI=1S/C16H34O9S/c1-12(17)7-24-14(3)9-22-6-5-16(26(19,20)21)11-23-10-15(4)25-8-13(2)18/h12-18H,5-11H2,1-4H3,(H,19,20,21)
InChIKey
HWDPTXDAYSKUBP-UHFFFAOYSA-N
Compound name
1,4-bis[2-(2-hydroxypropoxy)propoxy]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.19235 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19963 192.5
[M+Na]+ 425.18157 204.3
[M-H]- 401.18507 198.6
[M+NH4]+ 420.22617 206.3
[M+K]+ 441.15551 192.5
[M+H-H2O]+ 385.18961 185.9
[M+HCOO]- 447.19055 202.8
[M+CH3COO]- 461.20620 214.6
[M+Na-2H]- 423.16702 187.2
[M]+ 402.19180 203.5
[M]- 402.19290 203.5
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.