CID 111017

Brn 4734494

Structural Information

Molecular Formula

C₁₅H₁₄ClNO₃

SMILES

C1CC2C3C(C1O2)C(=O)N(C3=O)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C15H14ClNO3/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(20-10)13(12)15(17)19/h1-4,10-13H,5-7H2

InChIKey

QVAJECHSUTYOLF-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methyl]-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: 291.06622 Da
Monoisotopic Mass: 1.6
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	168.0
[M+Na]+	314.055438	178.4
[M-H]-	290.058944	175.0
[M+NH4]+	309.100043	189.9
[M+K]+	330.029378	173.9
[M+H-H2O]+	274.063480	164.1
[M+HCOO]-	336.064421	181.9
[M+CH3COO]-	350.080071	180.5
[M+Na-2H]-	312.040886	166.5
[M]+	291.06567142	171.6
[M]-	291.06676858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.