CID 86522

2-(3-chloro-2-methylphenyl)hexahydro-1h-4,7-epoxyisoindole-1,3(2h)-dione

Structural Information

Molecular Formula

C₁₅H₁₄ClNO₃

SMILES

CC1=C(C=CC=C1Cl)N2C(=O)C3C4CCC(C3C2=O)O4

InChI

InChI=1S/C15H14ClNO3/c1-7-8(16)3-2-4-9(7)17-14(18)12-10-5-6-11(20-10)13(12)15(17)19/h2-4,10-13H,5-6H2,1H3

InChIKey

SNJJHUHEFRRONN-UHFFFAOYSA-N

Compound name

2-(3-chloro-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: 0
References: 1
Patents: 291.06622 Da
Monoisotopic Mass: 2.0
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]+	292.073496	168.1
[M+Na]+	314.055438	179.4
[M-H]-	290.058944	175.5
[M+NH4]+	309.100043	190.4
[M+K]+	330.029378	174.9
[M+H-H2O]+	274.063480	164.7
[M+HCOO]-	336.064421	181.9
[M+CH3COO]-	350.080071	181.0
[M+Na-2H]-	312.040886	166.0
[M]+	291.06567142	172.1
[M]-	291.06676858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe