CID 3041169

53554-42-0

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCCC(CCOC(=O)CC)O

InChI

InChI=1S/C11H22O3/c1-3-5-6-7-10(12)8-9-14-11(13)4-2/h10,12H,3-9H2,1-2H3

InChIKey

QSXZMOSYJGTJHD-UHFFFAOYSA-N

Compound name

3-hydroxyoctyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 202.15689 Da
Monoisotopic Mass: 2.7
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]+	203.16417	151.1
[M+Na]+	225.14611	155.7
[M-H]-	201.14961	149.2
[M+NH4]+	220.19071	169.7
[M+K]+	241.12005	155.0
[M+H-H2O]+	185.15415	145.8
[M+HCOO]-	247.15509	170.7
[M+CH3COO]-	261.17074	185.6
[M+Na-2H]-	223.13156	152.5
[M]+	202.15634	154.7
[M]-	202.15744	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe