CID 70069321

6-(1,3-dioxolan-2-yl)hexanoic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
C1COC(O1)CCCCCC(=O)O
InChI
InChI=1S/C9H16O4/c10-8(11)4-2-1-3-5-9-12-6-7-13-9/h9H,1-7H2,(H,10,11)
InChIKey
ICJCKVXNUUGQFD-UHFFFAOYSA-N
Compound name
6-(1,3-dioxolan-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

188.10486 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 142.7
[M+Na]+ 211.094078 147.4
[M-H]- 187.097584 145.2
[M+NH4]+ 206.138683 160.4
[M+K]+ 227.068018 148.8
[M+H-H2O]+ 171.102120 137.5
[M+HCOO]- 233.103061 161.7
[M+CH3COO]- 247.118711 177.7
[M+Na-2H]- 209.079526 146.9
[M]+ 188.10431142 144.2
[M]- 188.10540858 144.2
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