CID 24114

Butyl butyryllactate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CCCCOC(=O)C(C)OC(=O)CCC

InChI

InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3

InChIKey

NORZZKKLCYMBBF-UHFFFAOYSA-N

Compound name

(1-butoxy-1-oxopropan-2-yl) butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 432
Patents: 216.13615 Da
Monoisotopic Mass: 2.5
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]+	217.14343	151.6
[M+Na]+	239.12537	156.8
[M-H]-	215.12887	151.3
[M+NH4]+	234.16997	170.2
[M+K]+	255.09931	157.4
[M+H-H2O]+	199.13341	146.1
[M+HCOO]-	261.13435	172.2
[M+CH3COO]-	275.15000	189.6
[M+Na-2H]-	237.11082	152.4
[M]+	216.13560	157.2
[M]-	216.13670	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe