CID 14274595

Schembl2539027

Structural Information

Molecular Formula
C15H30O4
SMILES
CCCCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C15H30O4/c1-3-5-6-7-8-9-10-14(18)19-13-15(4-2,11-16)12-17/h16-17H,3-13H2,1-2H3
InChIKey
QZGCLOUMWSCVHQ-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

597
Patents

274.21442 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.221696 171.9
[M+Na]+ 297.203638 175.0
[M-H]- 273.207144 168.0
[M+NH4]+ 292.248243 186.9
[M+K]+ 313.177578 172.8
[M+H-H2O]+ 257.211680 166.4
[M+HCOO]- 319.212621 188.3
[M+CH3COO]- 333.228271 196.5
[M+Na-2H]- 295.189086 172.8
[M]+ 274.21387142 176.7
[M]- 274.21496858 176.7
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