CID 43555

61152-63-4

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂

SMILES

C1C=CCC2C1C(=O)N(C2=O)NC3=CC=CC=C3

InChI

InChI=1S/C14H14N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-7,11-12,15H,8-9H2

InChIKey

IVHYKVOJOGRKBX-UHFFFAOYSA-N

Compound name

2-anilino-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 0
Patents: 242.10553 Da
Monoisotopic Mass: 2.2
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]+	243.112806	152.4
[M+Na]+	265.094748	159.6
[M-H]-	241.098254	158.5
[M+NH4]+	260.139353	170.9
[M+K]+	281.068688	155.4
[M+H-H2O]+	225.102790	144.7
[M+HCOO]-	287.103731	173.6
[M+CH3COO]-	301.119381	164.5
[M+Na-2H]-	263.080196	156.3
[M]+	242.10498142	149.2
[M]-	242.10607858	149.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.