CID 643368

85302-06-3

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CN(C)C=C1C(=O)CCC1=O

InChI

InChI=1S/C8H11NO2/c1-9(2)5-6-7(10)3-4-8(6)11/h5H,3-4H2,1-2H3

InChIKey

JGURTAONFNVCSZ-UHFFFAOYSA-N

Compound name

2-(dimethylaminomethylidene)cyclopentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 153.07898 Da
Monoisotopic Mass: 0.0
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]+	154.086256	130.5
[M+Na]+	176.068198	138.2
[M-H]-	152.071704	135.7
[M+NH4]+	171.112803	154.0
[M+K]+	192.042138	137.7
[M+H-H2O]+	136.076240	125.5
[M+HCOO]-	198.077181	155.8
[M+CH3COO]-	212.092831	180.4
[M+Na-2H]-	174.053646	133.4
[M]+	153.07843142	129.8
[M]-	153.07952858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe