CID 8738

Butyl lactate

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CCCCOC(=O)C(C)O

InChI

InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3

InChIKey

MRABAEUHTLLEML-UHFFFAOYSA-N

Compound name

butyl 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 15
References: 49283
Patents: 146.0943 Da
Monoisotopic Mass: 1.1
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]+	147.101576	132.4
[M+Na]+	169.083518	138.7
[M-H]-	145.087024	131.3
[M+NH4]+	164.128123	153.2
[M+K]+	185.057458	139.1
[M+H-H2O]+	129.091560	127.9
[M+HCOO]-	191.092501	153.4
[M+CH3COO]-	205.108151	173.6
[M+Na-2H]-	167.068966	136.0
[M]+	146.09375142	134.5
[M]-	146.09484858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe