CID 67454685

1010835-79-6

Structural Information

Molecular Formula

C₇H₁₁IN₂

SMILES

CC(C)(C)C1=NC=C(N1)I

InChI

InChI=1S/C7H11IN2/c1-7(2,3)6-9-4-5(8)10-6/h4H,1-3H3,(H,9,10)

InChIKey

ITJOIFLXXGBTMU-UHFFFAOYSA-N

Compound name

2-tert-butyl-5-iodo-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 249.9967 Da
Monoisotopic Mass: 2.5
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]+	251.00398	137.6
[M+Na]+	272.98592	139.6
[M-H]-	248.98942	131.0
[M+NH4]+	268.03052	153.2
[M+K]+	288.95986	143.4
[M+H-H2O]+	232.99396	128.3
[M+HCOO]-	294.99490	152.8
[M+CH3COO]-	309.01055	180.9
[M+Na-2H]-	270.97137	131.6
[M]+	249.99615	134.2
[M]-	249.99725	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe