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

3
Patents

269.06638 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07366 154.3
[M+Na]+ 292.05560 166.5
[M-H]- 268.05910 158.0
[M+NH4]+ 287.10020 167.9
[M+K]+ 308.02954 160.4
[M+H-H2O]+ 252.06364 145.6
[M+HCOO]- 314.06458 171.5
[M+CH3COO]- 328.08023 199.7
[M+Na-2H]- 290.04105 156.7
[M]+ 269.06583 154.4
[M]- 269.06693 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