CID 10784790

192189-13-2

Structural Information

Molecular Formula

C₁₃H₁₃FINO₂

SMILES

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

InChI

InChI=1S/C13H13FINO2/c1-13(2,3)18-12(17)16-7-10(15)9-6-8(14)4-5-11(9)16/h4-7H,1-3H3

InChIKey

DGGDRRGYXBFEIU-UHFFFAOYSA-N

Compound name

tert-butyl 5-fluoro-3-iodoindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 360.9975 Da
Monoisotopic Mass: 4.0
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]+	362.00478	160.1
[M+Na]+	383.98672	164.0
[M-H]-	359.99022	156.2
[M+NH4]+	379.03132	174.8
[M+K]+	399.96066	166.9
[M+H-H2O]+	343.99476	150.1
[M+HCOO]-	405.99570	176.0
[M+CH3COO]-	420.01135	202.2
[M+Na-2H]-	381.97217	152.8
[M]+	360.99695	161.2
[M]-	360.99805	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe