CID 7946

Propylene glycol methyl ether acetate

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CC(COC)OC(=O)C

InChI

InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3

InChIKey

LLHKCFNBLRBOGN-UHFFFAOYSA-N

Compound name

1-methoxypropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 11
References: 33178
Patents: 132.07864 Da
Monoisotopic Mass: 0.4
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]+	133.085916	126.7
[M+Na]+	155.067858	133.9
[M-H]-	131.071364	127.2
[M+NH4]+	150.112463	148.8
[M+K]+	171.041798	135.4
[M+H-H2O]+	115.075900	122.2
[M+HCOO]-	177.076841	149.5
[M+CH3COO]-	191.092491	173.2
[M+Na-2H]-	153.053306	131.4
[M]+	132.07809142	130.3
[M]-	132.07918858	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe