CID 20545738

2,2-bis(hydroxymethyl)butyl heptanoate

Structural Information

Molecular Formula
C13H26O4
SMILES
CCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C13H26O4/c1-3-5-6-7-8-12(16)17-11-13(4-2,9-14)10-15/h14-15H,3-11H2,1-2H3
InChIKey
OCELHTPLFGWCNG-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

246.1831 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.190376 162.9
[M+Na]+ 269.172318 166.8
[M-H]- 245.175824 159.3
[M+NH4]+ 264.216923 179.0
[M+K]+ 285.146258 165.1
[M+H-H2O]+ 229.180360 157.7
[M+HCOO]- 291.181301 180.0
[M+CH3COO]- 305.196951 190.5
[M+Na-2H]- 267.157766 164.8
[M]+ 246.18255142 166.9
[M]- 246.18364858 166.9
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