CID 3057226

73986-88-6

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CC(C)OC(=O)N1CC2C3CCC(C2C1)O3

InChI

InChI=1S/C12H19NO3/c1-7(2)15-12(14)13-5-8-9(6-13)11-4-3-10(8)16-11/h7-11H,3-6H2,1-2H3

InChIKey

IMPLAAIDGMVEHB-UHFFFAOYSA-N

Compound name

propan-2-yl 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.13649 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]+	226.143766	155.5
[M+Na]+	248.125708	161.6
[M-H]-	224.129214	158.4
[M+NH4]+	243.170313	178.9
[M+K]+	264.099648	161.7
[M+H-H2O]+	208.133750	151.8
[M+HCOO]-	270.134691	171.4
[M+CH3COO]-	284.150341	189.7
[M+Na-2H]-	246.111156	154.3
[M]+	225.13594142	156.5
[M]-	225.13703858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.