CID 11498153

Cp-601927

Structural Information

Molecular Formula
C12H12F3N
SMILES
C1[C@H]2CNC[C@@H]1C3=C2C=CC(=C3)C(F)(F)F
InChI
InChI=1S/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/t7-,8+/m0/s1
InChIKey
RNOBTWYQAWEZHH-JGVFFNPUSA-N
Compound name
(1S,8R)-4-(trifluoromethyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

226
Patents

227.09218 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09946 148.1
[M+Na]+ 250.08140 156.4
[M-H]- 226.08490 145.2
[M+NH4]+ 245.12600 168.8
[M+K]+ 266.05534 150.8
[M+H-H2O]+ 210.08944 140.1
[M+HCOO]- 272.09038 159.9
[M+CH3COO]- 286.10603 158.7
[M+Na-2H]- 248.06685 153.0
[M]+ 227.09163 140.5
[M]- 227.09273 140.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe