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
2
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]+ 397.261826 199.8
[M+Na]+ 419.243768 200.3
[M-H]- 395.247274 196.3
[M+NH4]+ 414.288373 209.5
[M+K]+ 435.217708 198.5
[M+H-H2O]+ 379.251810 192.7
[M+HCOO]- 441.252751 213.7
[M+CH3COO]- 455.268401 219.9
[M+Na-2H]- 417.229216 194.9
[M]+ 396.25400142 210.9
[M]- 396.25509858 210.9
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.