CID 10383091

152918-49-5

Structural Information

Molecular Formula

C₁₂H₁₇IN₂O₂

SMILES

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

InChI

InChI=1S/C12H17IN2O2/c1-12(2,3)17-11(16)15-7-8-4-5-10(14)9(13)6-8/h4-6H,7,14H2,1-3H3,(H,15,16)

InChIKey

AJJZEOZVURSLHU-UHFFFAOYSA-N

Compound name

tert-butyl N-[(4-amino-3-iodophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 348.03348 Da
Monoisotopic Mass: 2.4
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]+	349.04076	173.9
[M+Na]+	371.02270	173.3
[M-H]-	347.02620	170.3
[M+NH4]+	366.06730	186.2
[M+K]+	386.99664	177.2
[M+H-H2O]+	331.03074	163.8
[M+HCOO]-	393.03168	191.2
[M+CH3COO]-	407.04733	204.8
[M+Na-2H]-	369.00815	164.6
[M]+	348.03293	171.2
[M]-	348.03403	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe