CID 17733353

Benzoic acid, 3-chloro-4-fluoro-, ethyl ester

Structural Information

Molecular Formula

C₉H₈ClFO₂

SMILES

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

InChI

InChI=1S/C9H8ClFO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3

InChIKey

NYURFOITSAPYLU-UHFFFAOYSA-N

Compound name

ethyl 3-chloro-4-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 29
Patents: 202.01968 Da
Monoisotopic Mass: 3.0
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]+	203.02696	135.8
[M+Na]+	225.00890	146.1
[M-H]-	201.01240	138.7
[M+NH4]+	220.05350	156.4
[M+K]+	240.98284	142.7
[M+H-H2O]+	185.01694	130.5
[M+HCOO]-	247.01788	154.6
[M+CH3COO]-	261.03353	183.5
[M+Na-2H]-	222.99435	140.6
[M]+	202.01913	138.9
[M]-	202.02023	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe