CID 688253

5-tert-butyl-1,3-diiminoisoindoline

Structural Information

Molecular Formula

C₁₂H₁₅N₃

SMILES

CC(C)(C)C1=CC2=C(C=C1)C(=NC2=N)N

InChI

InChI=1S/C12H15N3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3,(H3,13,14,15)

InChIKey

QFTATDRGOXHSPJ-UHFFFAOYSA-N

Compound name

5-tert-butyl-3-iminoisoindol-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 201.1266 Da
Monoisotopic Mass: 2.2
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]+	202.13388	145.3
[M+Na]+	224.11582	156.4
[M+NH4]+	219.16042	153.6
[M+K]+	240.08976	152.5
[M-H]-	200.11932	147.6
[M+Na-2H]-	222.10127	150.6
[M]+	201.12605	147.4
[M]-	201.12715	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe