CID 14084417

Schembl10688809

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC1CC(=O)Cl

InChI

InChI=1S/C7H7ClO3/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3

InChIKey

QBTDSGGHKKUMDN-UHFFFAOYSA-N

Compound name

2-(3-methyl-5-oxo-2H-furan-2-yl)acetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 174.00838 Da
Monoisotopic Mass: 0.7
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]+	175.015656	131.4
[M+Na]+	196.997598	141.5
[M-H]-	173.001104	136.2
[M+NH4]+	192.042203	153.3
[M+K]+	212.971538	140.0
[M+H-H2O]+	157.005640	127.9
[M+HCOO]-	219.006581	150.4
[M+CH3COO]-	233.022231	177.0
[M+Na-2H]-	194.983046	135.5
[M]+	174.00783142	135.4
[M]-	174.00892858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe