CID 11073907

Propylene glycol 2-hexanoate

Structural Information

Molecular Formula
C9H18O3
SMILES
CCCCCC(=O)OC(C)CO
InChI
InChI=1S/C9H18O3/c1-3-4-5-6-9(11)12-8(2)7-10/h8,10H,3-7H2,1-2H3
InChIKey
PWNFTZZOSNXDLA-UHFFFAOYSA-N
Compound name
1-hydroxypropan-2-yl hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

174.1256 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 140.7
[M+Na]+ 197.11482 149.1
[M+NH4]+ 192.15942 147.1
[M+K]+ 213.08876 144.9
[M-H]- 173.11832 138.5
[M+Na-2H]- 195.10027 142.2
[M]+ 174.12505 140.9
[M]- 174.12615 140.9
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