CID 130064552

Methyl7-fluoro-2,3-dihydro-1h-isoindole-4-carboxylatehydrochloride

Structural Information

Molecular Formula

C₁₀H₁₀FNO₂

SMILES

COC(=O)C1=C2CNCC2=C(C=C1)F

InChI

InChI=1S/C10H10FNO2/c1-14-10(13)6-2-3-9(11)8-5-12-4-7(6)8/h2-3,12H,4-5H2,1H3

InChIKey

DZNIHGOXPARACN-UHFFFAOYSA-N

Compound name

methyl 7-fluoro-2,3-dihydro-1H-isoindole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.06955 Da
Monoisotopic Mass: 0.8
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]+	196.076826	139.3
[M+Na]+	218.058768	148.1
[M-H]-	194.062274	140.1
[M+NH4]+	213.103373	159.8
[M+K]+	234.032708	145.0
[M+H-H2O]+	178.066810	132.7
[M+HCOO]-	240.067751	158.5
[M+CH3COO]-	254.083401	180.4
[M+Na-2H]-	216.044216	143.0
[M]+	195.06900142	137.5
[M]-	195.07009858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.