CID 112644

1,3-nonanediol, 1-propanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₃

SMILES

CCCCCCC(CCOC(=O)CC)O

InChI

InChI=1S/C12H24O3/c1-3-5-6-7-8-11(13)9-10-15-12(14)4-2/h11,13H,3-10H2,1-2H3

InChIKey

KTXBXWFBDQAWLR-UHFFFAOYSA-N

Compound name

3-hydroxynonyl propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 216.17255 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.179826	155.7
[M+Na]+	239.161768	159.9
[M-H]-	215.165274	153.7
[M+NH4]+	234.206373	173.7
[M+K]+	255.135708	159.0
[M+H-H2O]+	199.169810	150.2
[M+HCOO]-	261.170751	175.0
[M+CH3COO]-	275.186401	188.6
[M+Na-2H]-	237.147216	156.5
[M]+	216.17200142	159.7
[M]-	216.17309858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe