CID 89406027

2-(trifluoroacetyl)-2,3,4,5-tetrahydro-1h-2-benzazepin-5-one

Structural Information

Molecular Formula
C12H10F3NO2
SMILES
C1CN(CC2=CC=CC=C2C1=O)C(=O)C(F)(F)F
InChI
InChI=1S/C12H10F3NO2/c13-12(14,15)11(18)16-6-5-10(17)9-4-2-1-3-8(9)7-16/h1-4H,5-7H2
InChIKey
ABDLUMQTSCWUQF-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

257.06638 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.073656 143.0
[M+Na]+ 280.055598 150.0
[M-H]- 256.059104 143.8
[M+NH4]+ 275.100203 158.8
[M+K]+ 296.029538 151.2
[M+H-H2O]+ 240.063640 135.4
[M+HCOO]- 302.064581 157.4
[M+CH3COO]- 316.080231 194.8
[M+Na-2H]- 278.041046 147.8
[M]+ 257.06583142 135.5
[M]- 257.06692858 135.5
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