CID 100612119

1261590-26-4

Structural Information

Molecular Formula
C9H6F3NO
SMILES
C1C2=C(C=CC(=C2)C(F)(F)F)C(=O)N1
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)6-1-2-7-5(3-6)4-13-8(7)14/h1-3H,4H2,(H,13,14)
InChIKey
LGMSAQINGSZASV-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

201.04015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.047426 137.3
[M+Na]+ 224.029368 147.4
[M-H]- 200.032874 135.7
[M+NH4]+ 219.073973 157.6
[M+K]+ 240.003308 143.1
[M+H-H2O]+ 184.037410 129.6
[M+HCOO]- 246.038351 153.9
[M+CH3COO]- 260.054001 180.4
[M+Na-2H]- 222.014816 142.3
[M]+ 201.03960142 131.4
[M]- 201.04069858 131.4
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