CID 70500492

1892926-63-4

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC1(CCCO1)CC(=O)O

InChI

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

InChIKey

FKCOAUUNSXDIGB-UHFFFAOYSA-N

Compound name

2-(2-methyloxolan-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 144.07864 Da
Monoisotopic Mass: 0.3
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]+	145.085916	129.2
[M+Na]+	167.067858	135.7
[M-H]-	143.071364	131.8
[M+NH4]+	162.112463	152.1
[M+K]+	183.041798	136.4
[M+H-H2O]+	127.075900	125.4
[M+HCOO]-	189.076841	149.6
[M+CH3COO]-	203.092491	169.0
[M+Na-2H]-	165.053306	134.8
[M]+	144.07809142	128.2
[M]-	144.07918858	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe