CID 146450912

Schembl21810913

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC1(CC1)COCC(=O)O

InChI

InChI=1S/C7H12O3/c1-7(2-3-7)5-10-4-6(8)9/h2-5H2,1H3,(H,8,9)

InChIKey

PCLNAHJWLNNSQY-UHFFFAOYSA-N

Compound name

2-[(1-methylcyclopropyl)methoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 144.07864 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]+	145.08592	130.7
[M+Na]+	167.06786	139.8
[M-H]-	143.07136	134.4
[M+NH4]+	162.11246	148.6
[M+K]+	183.04180	139.0
[M+H-H2O]+	127.07590	126.5
[M+HCOO]-	189.07684	152.6
[M+CH3COO]-	203.09249	175.1
[M+Na-2H]-	165.05331	137.3
[M]+	144.07809	135.2
[M]-	144.07919	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe