CID 67432065

1338436-16-0

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

CCCCN1CC2=C(C1=O)C=CC(=C2)N

InChI

InChI=1S/C12H16N2O/c1-2-3-6-14-8-9-7-10(13)4-5-11(9)12(14)15/h4-5,7H,2-3,6,8,13H2,1H3

InChIKey

HQCXEJCRNPPLQB-UHFFFAOYSA-N

Compound name

5-amino-2-butyl-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.12627 Da
Monoisotopic Mass: 1.5
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]+	205.13355	145.9
[M+Na]+	227.11549	154.6
[M-H]-	203.11899	148.8
[M+NH4]+	222.16009	166.5
[M+K]+	243.08943	150.8
[M+H-H2O]+	187.12353	139.5
[M+HCOO]-	249.12447	168.2
[M+CH3COO]-	263.14012	189.5
[M+Na-2H]-	225.10094	149.4
[M]+	204.12572	145.6
[M]-	204.12682	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe