CID 3024080

Pentyl 3-(3-methylbutoxy)butyrate

Structural Information

Molecular Formula
C14H28O3
SMILES
CCCCCOC(=O)CC(C)OCCC(C)C
InChI
InChI=1S/C14H28O3/c1-5-6-7-9-17-14(15)11-13(4)16-10-8-12(2)3/h12-13H,5-11H2,1-4H3
InChIKey
JLBRCEFDGLMHPI-UHFFFAOYSA-N
Compound name
pentyl 3-(3-methylbutoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.20384 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.211116 164.5
[M+Na]+ 267.193058 168.2
[M-H]- 243.196564 163.6
[M+NH4]+ 262.237663 182.1
[M+K]+ 283.166998 168.1
[M+H-H2O]+ 227.201100 158.6
[M+HCOO]- 289.202041 183.7
[M+CH3COO]- 303.217691 198.1
[M+Na-2H]- 265.178506 163.6
[M]+ 244.20329142 170.6
[M]- 244.20438858 170.6
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.