CID 461453

2-chloro-3-[2-(trifluoromethyl)anilino]-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C17H11ClF3NO2
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl
InChI
InChI=1S/C17H11ClF3NO2/c18-13-14(16(24)10-6-2-1-5-9(10)15(13)23)22-12-8-4-3-7-11(12)17(19,20)21/h1-10,22H
InChIKey
ZMRAGZMAOLFLBO-UHFFFAOYSA-N
Compound name
2-chloro-3-[2-(trifluoromethyl)anilino]-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.04303 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.05031 175.9
[M+Na]+ 376.03225 186.3
[M-H]- 352.03575 179.8
[M+NH4]+ 371.07685 190.8
[M+K]+ 392.00619 178.9
[M+H-H2O]+ 336.04029 166.5
[M+HCOO]- 398.04123 188.5
[M+CH3COO]- 412.05688 214.2
[M+Na-2H]- 374.01770 178.9
[M]+ 353.04248 173.3
[M]- 353.04358 173.3
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

No patent data available for this compound.