CID 53415320

400777-00-6

Structural Information

Molecular Formula

C₁₀H₁₂ClIN₂O₂

SMILES

CC(C)(C)OC(=O)NC1=CN=C(C=C1I)Cl

InChI

InChI=1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-7-5-13-8(11)4-6(7)12/h4-5H,1-3H3,(H,14,15)

InChIKey

YCBOUHLCYYKTFG-UHFFFAOYSA-N

Compound name

tert-butyl N-(6-chloro-4-iodopyridin-3-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 287
Patents: 353.9632 Da
Monoisotopic Mass: 3.0
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]+	354.97048	162.8
[M+Na]+	376.95242	164.6
[M-H]-	352.95592	158.7
[M+NH4]+	371.99702	175.2
[M+K]+	392.92636	167.4
[M+H-H2O]+	336.96046	153.4
[M+HCOO]-	398.96140	175.2
[M+CH3COO]-	412.97705	200.9
[M+Na-2H]-	374.93787	155.9
[M]+	353.96265	163.6
[M]-	353.96375	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe