CID 58686634

903556-40-1

Structural Information

Molecular Formula

C₁₂H₁₇FN₂O₂

SMILES

CC(C)(C)OC(=O)NCC1=CC(=CC(=C1)F)N

InChI

InChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-7-8-4-9(13)6-10(14)5-8/h4-6H,7,14H2,1-3H3,(H,15,16)

InChIKey

NWVJTLMOYGYABV-UHFFFAOYSA-N

Compound name

tert-butyl N-[(3-amino-5-fluorophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 240.12741 Da
Monoisotopic Mass: 1.8
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]+	241.134686	154.5
[M+Na]+	263.116628	161.4
[M-H]-	239.120134	156.7
[M+NH4]+	258.161233	171.8
[M+K]+	279.090568	159.4
[M+H-H2O]+	223.124670	147.5
[M+HCOO]-	285.125611	176.5
[M+CH3COO]-	299.141261	197.1
[M+Na-2H]-	261.102076	158.1
[M]+	240.12686142	153.3
[M]-	240.12795858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe