CID 42609185

6-(trifluoromethyl)-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C10H6F3NO
SMILES
C1=CC2=C(C=CNC2=O)C=C1C(F)(F)F
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)7-1-2-8-6(5-7)3-4-14-9(8)15/h1-5H,(H,14,15)
InChIKey
VOZOQWOUOOVFSB-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

213.04015 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.047426 139.4
[M+Na]+ 236.029368 150.3
[M-H]- 212.032874 138.1
[M+NH4]+ 231.073973 157.5
[M+K]+ 252.003308 145.2
[M+H-H2O]+ 196.037410 130.9
[M+HCOO]- 258.038351 156.3
[M+CH3COO]- 272.054001 183.2
[M+Na-2H]- 234.014816 147.3
[M]+ 213.03960142 134.6
[M]- 213.04069858 134.6
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