CID 155560

4,7-epoxy-1h-isoindole-1,3(2h)-dione, hexahydro-2-ethyl-, (3ar-(3a-alpha,4-beta,7-beta,7a-alpha))-

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCN1C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C1=O)O3

InChI

InChI=1S/C10H13NO3/c1-2-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7-,8+

InChIKey

GRFVWXQJEITYKK-KVFPUHGPSA-N

Compound name

(3aS,4R,7S,7aR)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.08954 Da
Monoisotopic Mass: -0.2
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]+	196.096816	142.4
[M+Na]+	218.078758	152.0
[M-H]-	194.082264	146.1
[M+NH4]+	213.123363	167.5
[M+K]+	234.052698	150.8
[M+H-H2O]+	178.086800	139.5
[M+HCOO]-	240.087741	161.1
[M+CH3COO]-	254.103391	185.0
[M+Na-2H]-	216.064206	143.5
[M]+	195.08899142	144.3
[M]-	195.09008858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.