CID 3022687

3,7-dimethyloctyl valerate

Structural Information

Molecular Formula

C₁₅H₃₀O₂

SMILES

CCCCC(=O)OCCC(C)CCCC(C)C

InChI

InChI=1S/C15H30O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3

InChIKey

LMPYVHIIYCATHK-UHFFFAOYSA-N

Compound name

3,7-dimethyloctyl pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.22458 Da
Monoisotopic Mass: 5.6
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]+	243.231856	166.2
[M+Na]+	265.213798	169.5
[M-H]-	241.217304	165.2
[M+NH4]+	260.258403	183.9
[M+K]+	281.187738	168.6
[M+H-H2O]+	225.221840	160.4
[M+HCOO]-	287.222781	184.8
[M+CH3COO]-	301.238431	199.2
[M+Na-2H]-	263.199246	164.7
[M]+	242.22403142	171.2
[M]-	242.22512858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe