CID 53978148

806615-12-3

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1CC(C1)(C)C(=O)O

InChI

InChI=1S/C7H12O2/c1-5-3-7(2,4-5)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)

InChIKey

BUHKJHMRUNVSED-UHFFFAOYSA-N

Compound name

1,3-dimethylcyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 128.08372 Da
Monoisotopic Mass: 1.4
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]+	129.09100	127.9
[M+Na]+	151.07294	133.6
[M+NH4]+	146.11754	133.3
[M+K]+	167.04688	129.4
[M-H]-	127.07644	125.4
[M+Na-2H]-	149.05839	130.7
[M]+	128.08317	126.8
[M]-	128.08427	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe