CID 95074

2021-19-4

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCCCN1C(=O)C2CC=CCC2C1=O

InChI

InChI=1S/C12H17NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-5,9-10H,2-3,6-8H2,1H3

InChIKey

HZZBHUQGZJXCEV-UHFFFAOYSA-N

Compound name

2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 207.12593 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]+	208.13321	147.7
[M+Na]+	230.11515	158.3
[M+NH4]+	225.15975	155.8
[M+K]+	246.08909	153.5
[M-H]-	206.11865	148.5
[M+Na-2H]-	228.10060	150.3
[M]+	207.12538	149.2
[M]-	207.12648	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe