CID 2325552

2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Structural Information

Molecular Formula
C16H10F3NO2
SMILES
C1C2=CC=CC=C2C(=O)N(C1=O)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C16H10F3NO2/c17-16(18,19)11-5-3-6-12(9-11)20-14(21)8-10-4-1-2-7-13(10)15(20)22/h1-7,9H,8H2
InChIKey
WRSIWKWKAZBXHE-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

305.06638 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07366 166.5
[M+Na]+ 328.05560 176.5
[M-H]- 304.05910 169.2
[M+NH4]+ 323.10020 181.1
[M+K]+ 344.02954 170.6
[M+H-H2O]+ 288.06364 155.7
[M+HCOO]- 350.06458 181.6
[M+CH3COO]- 364.08023 204.0
[M+Na-2H]- 326.04105 170.6
[M]+ 305.06583 161.8
[M]- 305.06693 161.8
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