CID 117061710

1052688-16-0

Structural Information

Molecular Formula

C₁₅H₁₁NO₃

SMILES

C1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=CC=C3)O

InChI

InChI=1S/C15H11NO3/c17-12-8-4-7-11-13(12)15(19)16(14(11)18)9-10-5-2-1-3-6-10/h1-8,17H,9H2

InChIKey

LSJDIDLQTWIFLE-UHFFFAOYSA-N

Compound name

2-benzyl-4-hydroxyisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 253.0739 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]+	254.081176	154.4
[M+Na]+	276.063118	164.5
[M-H]-	252.066624	160.3
[M+NH4]+	271.107723	172.5
[M+K]+	292.037058	159.6
[M+H-H2O]+	236.071160	147.4
[M+HCOO]-	298.072101	175.8
[M+CH3COO]-	312.087751	192.2
[M+Na-2H]-	274.048566	158.2
[M]+	253.07335142	155.1
[M]-	253.07444858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe