CID 71543365

Iadademstat

Structural Information

Molecular Formula

C₁₅H₂₂N₂

SMILES

C1CC(CCC1N)N[C@@H]2C[C@H]2C3=CC=CC=C3

InChI

InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12?,13?,14-,15+/m0/s1

InChIKey

ALHBJBCQLJZYON-PFSRBDOWSA-N

Compound name

4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 26
References: 1098
Patents: 230.1783 Da
Monoisotopic Mass: 2.1
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]+	231.18558	147.0
[M+Na]+	253.16752	152.4
[M-H]-	229.17102	156.0
[M+NH4]+	248.21212	159.3
[M+K]+	269.14146	148.1
[M+H-H2O]+	213.17556	139.4
[M+HCOO]-	275.17650	169.1
[M+CH3COO]-	289.19215	158.1
[M+Na-2H]-	251.15297	151.1
[M]+	230.17775	142.2
[M]-	230.17885	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe