CID 81519254

Schembl17707771

Structural Information

Molecular Formula

C₁₁H₁₄FNO₂

SMILES

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

InChI

InChI=1S/C11H14FNO2/c1-11(2,3)15-10(14)7-5-4-6-8(12)9(7)13/h4-6H,13H2,1-3H3

InChIKey

PJXUIRDQFAYGKR-UHFFFAOYSA-N

Compound name

tert-butyl 2-amino-3-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 211.10086 Da
Monoisotopic Mass: 2.7
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]+	212.10814	145.2
[M+Na]+	234.09008	153.5
[M-H]-	210.09358	147.7
[M+NH4]+	229.13468	164.1
[M+K]+	250.06402	151.7
[M+H-H2O]+	194.09812	139.0
[M+HCOO]-	256.09906	166.6
[M+CH3COO]-	270.11471	189.6
[M+Na-2H]-	232.07553	149.1
[M]+	211.10031	144.6
[M]-	211.10141	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe