CID 11971568

Cor 3790

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

C1CCCN(CC1)C=C2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H17NO2/c18-15-12-7-3-4-8-13(12)16(19)14(15)11-17-9-5-1-2-6-10-17/h3-4,7-8,11H,1-2,5-6,9-10H2

InChIKey

ZDUJIUPPIMVZOW-UHFFFAOYSA-N

Compound name

2-(azepan-1-ylmethylidene)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 255.12593 Da
Monoisotopic Mass: 3.0
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]+	256.133206	158.2
[M+Na]+	278.115148	163.4
[M-H]-	254.118654	164.9
[M+NH4]+	273.159753	175.3
[M+K]+	294.089088	162.1
[M+H-H2O]+	238.123190	151.5
[M+HCOO]-	300.124131	175.8
[M+CH3COO]-	314.139781	169.0
[M+Na-2H]-	276.100596	159.1
[M]+	255.12538142	151.2
[M]-	255.12647858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe