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
(1S,5R)-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 144.5
[M+Na]+ 241.09475 153.1
[M-H]- 217.09825 151.3
[M+NH4]+ 236.13935 158.8
[M+K]+ 257.06869 144.9
[M+H-H2O]+ 201.10279 142.1
[M+HCOO]- 263.10373 167.2
[M+CH3COO]- 277.11938 186.3
[M+Na-2H]- 239.08020 151.1
[M]+ 218.10498 144.4
[M]- 218.10608 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe