CID 16125958

374818-66-3

Structural Information

Molecular Formula

C₁₃H₁₄INO₂

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)I

InChI

InChI=1S/C13H14INO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3

InChIKey

RMYVMKHVFXTKPF-UHFFFAOYSA-N

Compound name

tert-butyl 5-iodoindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 343.00693 Da
Monoisotopic Mass: 3.9
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]+	344.01421	162.7
[M+Na]+	365.99615	167.5
[M+NH4]+	361.04075	166.1
[M+K]+	381.97009	166.7
[M-H]-	341.99965	157.2
[M+Na-2H]-	363.98160	155.3
[M]+	343.00638	160.8
[M]-	343.00748	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe