CID 86523

2-phenylhexahydro-1h-4,7-epoxyisoindole-1,3(2h)-dione

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

C1CC2C3C(C1O2)C(=O)N(C3=O)C4=CC=CC=C4

InChI

InChI=1S/C14H13NO3/c16-13-11-9-6-7-10(18-9)12(11)14(17)15(13)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2

InChIKey

PHRHVYRRQVLATP-UHFFFAOYSA-N

Compound name

2-phenyl-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: 3
Patents: 243.08954 Da
Monoisotopic Mass: 1.0
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]+	244.096816	152.5
[M+Na]+	266.078758	161.8
[M-H]-	242.082264	159.7
[M+NH4]+	261.123363	175.4
[M+K]+	282.052698	159.2
[M+H-H2O]+	226.086800	148.4
[M+HCOO]-	288.087741	171.6
[M+CH3COO]-	302.103391	165.9
[M+Na-2H]-	264.064206	153.1
[M]+	243.08899142	153.6
[M]-	243.09008858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe