CID 193412

Beta-methylenecyclopropyl pyruvate

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

C=C1CC1CC(=O)C(=O)O

InChI

InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)

InChIKey

IKTGVEIOCJLOFU-UHFFFAOYSA-N

Compound name

3-(2-methylidenecyclopropyl)-2-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 2
Patents: 140.04735 Da
Monoisotopic Mass: 0.2
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]+	141.05463	126.3
[M+Na]+	163.03657	136.0
[M-H]-	139.04007	130.1
[M+NH4]+	158.08117	142.5
[M+K]+	179.01051	133.3
[M+H-H2O]+	123.04461	121.3
[M+HCOO]-	185.04555	148.0
[M+CH3COO]-	199.06120	175.8
[M+Na-2H]-	161.02202	130.1
[M]+	140.04680	128.8
[M]-	140.04790	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe