CID 89535833

1431960-57-4

Structural Information

Molecular Formula

C₁₂H₁₇ClN₂O₂

SMILES

CC(C)(C)OC(=O)NCC1=C(C=CC=C1Cl)N

InChI

InChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-7-8-9(13)5-4-6-10(8)14/h4-6H,7,14H2,1-3H3,(H,15,16)

InChIKey

OIJLQDYOBNPVRN-UHFFFAOYSA-N

Compound name

tert-butyl N-[(2-amino-6-chlorophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 256.09787 Da
Monoisotopic Mass: 2.9
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]+	257.105146	158.8
[M+Na]+	279.087088	166.5
[M-H]-	255.090594	162.3
[M+NH4]+	274.131693	176.5
[M+K]+	295.061028	162.9
[M+H-H2O]+	239.095130	153.7
[M+HCOO]-	301.096071	177.4
[M+CH3COO]-	315.111721	198.1
[M+Na-2H]-	277.072536	162.5
[M]+	256.09732142	161.0
[M]-	256.09841858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe