CID 122430458

942491-79-4

Structural Information

Molecular Formula
C12H11F3N2O
SMILES
C1CC2C3=C(C1N2C(=O)C(F)(F)F)C=CC(=C3)N
InChI
InChI=1S/C12H11F3N2O/c13-12(14,15)11(18)17-9-3-4-10(17)8-5-6(16)1-2-7(8)9/h1-2,5,9-10H,3-4,16H2
InChIKey
BZNZPLOHNVZZRG-UHFFFAOYSA-N
Compound name
1-(4-amino-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

256.08234 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08962 154.4
[M+Na]+ 279.07156 163.8
[M-H]- 255.07506 153.4
[M+NH4]+ 274.11616 176.1
[M+K]+ 295.04550 159.6
[M+H-H2O]+ 239.07960 147.3
[M+HCOO]- 301.08054 169.8
[M+CH3COO]- 315.09619 197.1
[M+Na-2H]- 277.05701 156.3
[M]+ 256.08179 149.8
[M]- 256.08289 149.8
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