CID 162754115

2222732-45-6

Structural Information

Molecular Formula
C17H32O6
SMILES
CCCCCCOC(=O)C(CO)(CO)C(=O)OCCCCCC
InChI
InChI=1S/C17H32O6/c1-3-5-7-9-11-22-15(20)17(13-18,14-19)16(21)23-12-10-8-6-4-2/h18-19H,3-14H2,1-2H3
InChIKey
ZAXVNDUQZYQQEW-UHFFFAOYSA-N
Compound name
dihexyl 2,2-bis(hydroxymethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

332.21988 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.22716 184.2
[M+Na]+ 355.20910 186.4
[M-H]- 331.21260 180.0
[M+NH4]+ 350.25370 186.2
[M+K]+ 371.18304 184.9
[M+H-H2O]+ 315.21714 178.1
[M+HCOO]- 377.21808 199.7
[M+CH3COO]- 391.23373 205.9
[M+Na-2H]- 353.19455 183.3
[M]+ 332.21933 191.3
[M]- 332.22043 191.3
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.