CID 89372

20711-78-8

Structural Information

Molecular Formula

C₁₅H₁₅NO₃

SMILES

CC1=CC=CC=C1N2C(=O)C3C4CCC(C3C2=O)O4

InChI

InChI=1S/C15H15NO3/c1-8-4-2-3-5-9(8)16-14(17)12-10-6-7-11(19-10)13(12)15(16)18/h2-5,10-13H,6-7H2,1H3

InChIKey

WPFYQSJKOJNEMK-UHFFFAOYSA-N

Compound name

2-(2-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 257.1052 Da
Monoisotopic Mass: 1.4
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]+	258.112476	157.4
[M+Na]+	280.094418	167.1
[M-H]-	256.097924	164.8
[M+NH4]+	275.139023	180.0
[M+K]+	296.068358	164.2
[M+H-H2O]+	240.102460	153.5
[M+HCOO]-	302.103401	176.1
[M+CH3COO]-	316.119051	170.7
[M+Na-2H]-	278.079866	156.8
[M]+	257.10465142	159.1
[M]-	257.10574858	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe