CID 24711291

3-[(4-methylpentan-2-yl)oxy]propanoic acid

Structural Information

Molecular Formula
C9H18O3
SMILES
CC(C)CC(C)OCCC(=O)O
InChI
InChI=1S/C9H18O3/c1-7(2)6-8(3)12-5-4-9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKey
XKZLUSUYTUQNNP-UHFFFAOYSA-N
Compound name
3-(4-methylpentan-2-yloxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.132876 141.7
[M+Na]+ 197.114818 146.8
[M-H]- 173.118324 140.2
[M+NH4]+ 192.159423 161.2
[M+K]+ 213.088758 147.1
[M+H-H2O]+ 157.122860 136.9
[M+HCOO]- 219.123801 160.9
[M+CH3COO]- 233.139451 181.2
[M+Na-2H]- 195.100266 142.9
[M]+ 174.12505142 143.9
[M]- 174.12614858 143.9
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

No patent data available for this compound.