CID 288726

99337-98-1

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

C1CC(CCC1N2C(=O)C3=CC=CC=C3C2=O)O

InChI

InChI=1S/C14H15NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9-10,16H,5-8H2

InChIKey

YLHCMDNAKVPTIO-UHFFFAOYSA-N

Compound name

2-(4-hydroxycyclohexyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 388
Patents: 245.1052 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]+	246.112476	154.1
[M+Na]+	268.094418	161.5
[M-H]-	244.097924	158.9
[M+NH4]+	263.139023	172.3
[M+K]+	284.068358	157.3
[M+H-H2O]+	228.102460	147.3
[M+HCOO]-	290.103401	171.4
[M+CH3COO]-	304.119051	190.3
[M+Na-2H]-	266.079866	155.4
[M]+	245.10465142	150.2
[M]-	245.10574858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe