CID 67260838

Schembl17294428

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CC1COCCC1CC(=O)O

InChI

InChI=1S/C8H14O3/c1-6-5-11-3-2-7(6)4-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)

InChIKey

BDLRLCCAOPDRHZ-UHFFFAOYSA-N

Compound name

2-(3-methyloxan-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 158.0943 Da
Monoisotopic Mass: 0.8
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]+	159.10158	133.4
[M+Na]+	181.08352	138.7
[M-H]-	157.08702	135.8
[M+NH4]+	176.12812	152.2
[M+K]+	197.05746	139.1
[M+H-H2O]+	141.09156	128.3
[M+HCOO]-	203.09250	151.4
[M+CH3COO]-	217.10815	173.9
[M+Na-2H]-	179.06897	137.8
[M]+	158.09375	130.8
[M]-	158.09485	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe