CID 83700591

1261729-64-9

Structural Information

Molecular Formula

C₉H₈ClFO₂

SMILES

C1=CC(=C(C(=C1)F)Cl)CCC(=O)O

InChI

InChI=1S/C9H8ClFO2/c10-9-6(4-5-8(12)13)2-1-3-7(9)11/h1-3H,4-5H2,(H,12,13)

InChIKey

VLSVTWDYTKKYAA-UHFFFAOYSA-N

Compound name

3-(2-chloro-3-fluorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.01968 Da
Monoisotopic Mass: 2.4
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]+	203.02696	136.2
[M+Na]+	225.00890	146.0
[M-H]-	201.01240	137.7
[M+NH4]+	220.05350	156.0
[M+K]+	240.98284	141.6
[M+H-H2O]+	185.01694	131.2
[M+HCOO]-	247.01788	153.4
[M+CH3COO]-	261.03353	181.5
[M+Na-2H]-	222.99435	140.5
[M]+	202.01913	137.5
[M]-	202.02023	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe