CID 56651563

Schembl528083

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CC1COC(O1)(C)CC(=O)O

InChI

InChI=1S/C7H12O4/c1-5-4-10-7(2,11-5)3-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)

InChIKey

GTRCSUQMNONRNC-UHFFFAOYSA-N

Compound name

2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 160.07356 Da
Monoisotopic Mass: 0.0
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]+	161.080836	130.7
[M+Na]+	183.062778	138.1
[M-H]-	159.066284	134.3
[M+NH4]+	178.107383	151.9
[M+K]+	199.036718	140.2
[M+H-H2O]+	143.070820	127.3
[M+HCOO]-	205.071761	150.3
[M+CH3COO]-	219.087411	172.5
[M+Na-2H]-	181.048226	136.8
[M]+	160.07301142	132.2
[M]-	160.07410858	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe