CID 85851

Einecs 239-477-7

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

C1C=CCC2C1C(=O)N(C2=O)CCO

InChI

InChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-2,7-8,12H,3-6H2

InChIKey

MRADHZSVGNCOQU-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 195.08954 Da
Monoisotopic Mass: 0.3
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]+	196.09682	141.0
[M+Na]+	218.07876	149.0
[M-H]-	194.08226	142.7
[M+NH4]+	213.12336	161.5
[M+K]+	234.05270	146.2
[M+H-H2O]+	178.08680	135.5
[M+HCOO]-	240.08774	159.7
[M+CH3COO]-	254.10339	180.8
[M+Na-2H]-	216.06421	143.9
[M]+	195.08899	139.2
[M]-	195.09009	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe