CID 11660398

123i-iodometomidate

Structural Information

Molecular Formula

C₁₃H₁₃IN₂O₂

SMILES

C[C@H](C1=CC=C(C=C1)I)N2C=NC=C2C(=O)OC

InChI

InChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1

InChIKey

KECBLXVYTIVCTG-SECBINFHSA-N

Compound name

methyl 3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 15
Patents: 356.00217 Da
Monoisotopic Mass: 3.3
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]+	357.00945	167.3
[M+Na]+	378.99139	171.9
[M+NH4]+	374.03599	169.8
[M+K]+	394.96533	171.2
[M-H]-	354.99489	162.8
[M+Na-2H]-	376.97684	160.9
[M]+	356.00162	165.5
[M]-	356.00272	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe