CID 117829821

1646556-41-3

Structural Information

Molecular Formula

C₁₂H₁₆FNO₂

SMILES

CC(C)(C)OC(=O)CC1=C(C=CC(=C1)F)N

InChI

InChI=1S/C12H16FNO2/c1-12(2,3)16-11(15)7-8-6-9(13)4-5-10(8)14/h4-6H,7,14H2,1-3H3

InChIKey

QWDSHESVMKQKKY-UHFFFAOYSA-N

Compound name

tert-butyl 2-(2-amino-5-fluorophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 225.1165 Da
Monoisotopic Mass: 2.1
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]+	226.12378	150.0
[M+Na]+	248.10572	157.7
[M-H]-	224.10922	152.3
[M+NH4]+	243.15032	168.3
[M+K]+	264.07966	155.7
[M+H-H2O]+	208.11376	143.5
[M+HCOO]-	270.11470	171.0
[M+CH3COO]-	284.13035	192.6
[M+Na-2H]-	246.09117	153.3
[M]+	225.11595	149.7
[M]-	225.11705	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe