CID 165998476

Rac-(5ar,8as)-1,5a-dimethyl-decahydrocyclopenta[e][1,4]diazepine

Structural Information

Molecular Formula

C₁₀H₂₀N₂

SMILES

C[C@]12CCC[C@@H]1N(CCNC2)C

InChI

InChI=1S/C10H20N2/c1-10-5-3-4-9(10)12(2)7-6-11-8-10/h9,11H,3-8H2,1-2H3/t9-,10+/m0/s1

InChIKey

FUTCVJFTYNICIG-VHSXEESVSA-N

Compound name

(5aR,8aS)-1,5a-dimethyl-2,3,4,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 168.16264 Da
Monoisotopic Mass: 1.2
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]+	169.169916	137.9
[M+Na]+	191.151858	142.2
[M-H]-	167.155364	138.7
[M+NH4]+	186.196463	158.2
[M+K]+	207.125798	142.0
[M+H-H2O]+	151.159900	130.7
[M+HCOO]-	213.160841	152.3
[M+CH3COO]-	227.176491	148.5
[M+Na-2H]-	189.137306	141.4
[M]+	168.16209142	128.8
[M]-	168.16318858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.