CID 14127591

116174-37-9

Structural Information

Molecular Formula

C₁₆H₁₈N₂O

SMILES

C1CCC2C(C1)CC(N2C(=O)C3=CC=CC=C3)C#N

InChI

InChI=1S/C16H18N2O/c17-11-14-10-13-8-4-5-9-15(13)18(14)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-10H2

InChIKey

HTTRFBGFJUMOKF-UHFFFAOYSA-N

Compound name

1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 254.1419 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]+	255.149176	161.5
[M+Na]+	277.131118	169.5
[M-H]-	253.134624	165.2
[M+NH4]+	272.175723	177.5
[M+K]+	293.105058	162.0
[M+H-H2O]+	237.139160	147.1
[M+HCOO]-	299.140101	175.0
[M+CH3COO]-	313.155751	170.7
[M+Na-2H]-	275.116566	162.0
[M]+	254.14135142	151.6
[M]-	254.14244858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe