CID 104544

Isodecyl hydrogen adipate

Structural Information

Molecular Formula
C16H30O4
SMILES
CC(C)CCCCCCCOC(=O)CCCCC(=O)O
InChI
InChI=1S/C16H30O4/c1-14(2)10-6-4-3-5-9-13-20-16(19)12-8-7-11-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)
InChIKey
IXSNSMTVBCIFOP-UHFFFAOYSA-N
Compound name
6-(8-methylnonoxy)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

547
Patents

286.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 175.3
[M+Na]+ 309.203638 177.9
[M-H]- 285.207144 172.6
[M+NH4]+ 304.248243 190.2
[M+K]+ 325.177578 176.3
[M+H-H2O]+ 269.211680 169.0
[M+HCOO]- 331.212621 192.7
[M+CH3COO]- 345.228271 202.5
[M+Na-2H]- 307.189086 172.9
[M]+ 286.21387142 180.9
[M]- 286.21496858 180.9
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