CID 10220049

Dtxsid801339010

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

C1[C@@H]2[C@@H](C2[N+](=O)[O-])CN1CC3=CC=CC=C3

InChI

InChI=1S/C12H14N2O2/c15-14(16)12-10-7-13(8-11(10)12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+,12?

InChIKey

GJYNUKYVXIQGQH-FOSCPWQOSA-N

Compound name

(1R,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.10553 Da
Monoisotopic Mass: 1.7
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]+	219.112806	144.5
[M+Na]+	241.094748	153.1
[M-H]-	217.098254	151.3
[M+NH4]+	236.139353	158.8
[M+K]+	257.068688	144.9
[M+H-H2O]+	201.102790	142.1
[M+HCOO]-	263.103731	167.2
[M+CH3COO]-	277.119381	186.3
[M+Na-2H]-	239.080196	151.1
[M]+	218.10498142	144.4
[M]-	218.10607858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe