CID 3040648

Methylenomycin b

Structural Information

Molecular Formula

C₈H₁₀O

SMILES

CC1=C(C(=O)C(=C)C1)C

InChI

InChI=1S/C8H10O/c1-5-4-6(2)8(9)7(5)3/h2,4H2,1,3H3

InChIKey

YDXIEAHUYZKJOH-UHFFFAOYSA-N

Compound name

2,3-dimethyl-5-methylidenecyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 122.073166 Da
Monoisotopic Mass: 1.5
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]+	123.080442	121.2
[M+Na]+	145.062384	131.4
[M-H]-	121.065890	125.8
[M+NH4]+	140.106989	146.2
[M+K]+	161.036324	129.6
[M+H-H2O]+	105.070426	117.4
[M+HCOO]-	167.071367	146.0
[M+CH3COO]-	181.087017	172.4
[M+Na-2H]-	143.047832	125.0
[M]+	122.07261742	121.2
[M]-	122.07371458	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe