CID 106290

67989-72-4

Structural Information

Molecular Formula
C19H40O6S
SMILES
CC(C)CCCCCOCC(COCCCCCC(C)C)OS(=O)(=O)O
InChI
InChI=1S/C19H40O6S/c1-17(2)11-7-5-9-13-23-15-19(25-26(20,21)22)16-24-14-10-6-8-12-18(3)4/h17-19H,5-16H2,1-4H3,(H,20,21,22)
InChIKey
NNUOVFPDJSYOGA-UHFFFAOYSA-N
Compound name
1,3-bis(6-methylheptoxy)propan-2-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.25455 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.26183 197.9
[M+Na]+ 419.24377 201.3
[M+NH4]+ 414.28837 214.2
[M+K]+ 435.21771 196.5
[M-H]- 395.24727 192.6
[M+Na-2H]- 417.22922 194.5
[M]+ 396.25400 196.8
[M]- 396.25510 196.8
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.