CID 3044406

3-methylcyclobutanecarboxylic acid

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC1CC(C1)C(=O)O

InChI

InChI=1S/C6H10O2/c1-4-2-5(3-4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)

InChIKey

ZLXHOVJKNATDMT-UHFFFAOYSA-N

Compound name

3-methylcyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 388
Patents: 114.06808 Da
Monoisotopic Mass: 1.0
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]+	115.07536	120.6
[M+Na]+	137.05730	126.6
[M-H]-	113.06080	123.1
[M+NH4]+	132.10190	136.2
[M+K]+	153.03124	129.2
[M+H-H2O]+	97.065340	111.3
[M+HCOO]-	159.06628	140.8
[M+CH3COO]-	173.08193	171.3
[M+Na-2H]-	135.04275	125.0
[M]+	114.06753	127.6
[M]-	114.06863	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe