CID 164635

2,3-dihydroxypropyl hexanoate

Structural Information

Molecular Formula
C9H18O4
SMILES
CCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C9H18O4/c1-2-3-4-5-9(12)13-7-8(11)6-10/h8,10-11H,2-7H2,1H3
InChIKey
RRZWKUGIZRDCPB-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1411
Patents

190.12051 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.12779 145.2
[M+Na]+ 213.10973 150.1
[M-H]- 189.11323 142.2
[M+NH4]+ 208.15433 163.4
[M+K]+ 229.08367 149.5
[M+H-H2O]+ 173.11777 140.2
[M+HCOO]- 235.11871 164.2
[M+CH3COO]- 249.13436 179.0
[M+Na-2H]- 211.09518 147.1
[M]+ 190.11996 147.5
[M]- 190.12106 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe