CID 2854357

314030-19-8

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₃

SMILES

C1CCC2C(C1)C(=O)N(C2=O)C3=C(C=CC(=C3)Cl)O

InChI

InChI=1S/C14H14ClNO3/c15-8-5-6-12(17)11(7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h5-7,9-10,17H,1-4H2

InChIKey

CJLBXVJNOYPCJF-UHFFFAOYSA-N

Compound name

2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.06622 Da
Monoisotopic Mass: 2.6
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]+	280.073496	161.6
[M+Na]+	302.055438	170.7
[M-H]-	278.058944	166.6
[M+NH4]+	297.100043	179.6
[M+K]+	318.029378	164.9
[M+H-H2O]+	262.063480	155.5
[M+HCOO]-	324.064421	174.2
[M+CH3COO]-	338.080071	195.3
[M+Na-2H]-	300.040886	161.7
[M]+	279.06567142	160.1
[M]-	279.06676858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.