CID 25200911

2-keto-4,5-cyclopropylhex-5-enoate

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

C=C1CC1C(=O)C(=O)O

InChI

InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)

InChIKey

IZYQYTLECIJWMX-UHFFFAOYSA-N

Compound name

2-(2-methylidenecyclopropyl)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 126.03169 Da
Monoisotopic Mass: 0.1
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]+	127.03897	122.0
[M+Na]+	149.02091	132.1
[M-H]-	125.02441	126.0
[M+NH4]+	144.06551	138.7
[M+K]+	164.99485	129.6
[M+H-H2O]+	109.02895	117.2
[M+HCOO]-	171.02989	143.9
[M+CH3COO]-	185.04554	172.9
[M+Na-2H]-	147.00636	126.3
[M]+	126.03114	124.1
[M]-	126.03224	124.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe