CID 6482273

Schembl1780503

Structural Information

Molecular Formula

C₂₁H₃₀N₂

SMILES

C1C2CC3CC1CC(C2)C3NCCNC4CC5=CC=CC=C5C4

InChI

InChI=1S/C21H30N2/c1-2-4-17-13-20(12-16(17)3-1)22-5-6-23-21-18-8-14-7-15(10-18)11-19(21)9-14/h1-4,14-15,18-23H,5-13H2

InChIKey

XRTSMPSUPCHPDB-UHFFFAOYSA-N

Compound name

N'-(2-adamantyl)-N-(2,3-dihydro-1H-inden-2-yl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 310.2409 Da
Monoisotopic Mass: 3.8
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]+	311.24818	161.8
[M+Na]+	333.23012	160.4
[M-H]-	309.23362	159.8
[M+NH4]+	328.27472	183.0
[M+K]+	349.20406	154.6
[M+H-H2O]+	293.23816	153.8
[M+HCOO]-	355.23910	168.7
[M+CH3COO]-	369.25475	168.2
[M+Na-2H]-	331.21557	168.9
[M]+	310.24035	158.6
[M]-	310.24145	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe