CID 121215487

3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

Structural Information

Molecular Formula
C13H10F3NO2
SMILES
C1=CC=C(C=C1)CN2C(=O)C3C(C3C(F)(F)F)C2=O
InChI
InChI=1S/C13H10F3NO2/c14-13(15,16)10-8-9(10)12(19)17(11(8)18)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChIKey
RPSIOCGQFQDMEE-UHFFFAOYSA-N
Compound name
3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

269.06638 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.073656 154.3
[M+Na]+ 292.055598 166.5
[M-H]- 268.059104 158.0
[M+NH4]+ 287.100203 167.9
[M+K]+ 308.029538 160.4
[M+H-H2O]+ 252.063640 145.6
[M+HCOO]- 314.064581 171.5
[M+CH3COO]- 328.080231 199.7
[M+Na-2H]- 290.041046 156.7
[M]+ 269.06583142 154.4
[M]- 269.06692858 154.4
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