CID 16205170

Einecs 263-447-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 199.8
[M+Na]+ 419.24377 200.3
[M-H]- 395.24727 196.3
[M+NH4]+ 414.28837 209.5
[M+K]+ 435.21771 198.5
[M+H-H2O]+ 379.25181 192.7
[M+HCOO]- 441.25275 213.7
[M+CH3COO]- 455.26840 219.9
[M+Na-2H]- 417.22922 194.9
[M]+ 396.25400 210.9
[M]- 396.25510 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

patents stripe