CID 10945

541-86-6

Structural Information

Molecular Formula

C₅H₈ClFO₂

SMILES

COC(=O)CC(CF)Cl

InChI

InChI=1S/C5H8ClFO2/c1-9-5(8)2-4(6)3-7/h4H,2-3H2,1H3

InChIKey

XVXXASQNBGWQHF-UHFFFAOYSA-N

Compound name

methyl 3-chloro-4-fluorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 154.01968 Da
Monoisotopic Mass: 1.1
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]+	155.02696	126.0
[M+Na]+	177.00890	134.4
[M-H]-	153.01240	125.2
[M+NH4]+	172.05350	148.0
[M+K]+	192.98284	133.1
[M+H-H2O]+	137.01694	121.9
[M+HCOO]-	199.01788	143.4
[M+CH3COO]-	213.03353	174.8
[M+Na-2H]-	174.99435	130.3
[M]+	154.01913	128.4
[M]-	154.02023	128.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.