CID 86521

17183-07-2

Structural Information

Molecular Formula
C15H11ClF3NO3
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)C4=C(C=CC(=C4)C(F)(F)F)Cl
InChI
InChI=1S/C15H11ClF3NO3/c16-7-2-1-6(15(17,18)19)5-8(7)20-13(21)11-9-3-4-10(23-9)12(11)14(20)22/h1-2,5,9-12H,3-4H2
InChIKey
RKISHCUVRHHCRT-UHFFFAOYSA-N
Compound name
2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.03796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.04524 176.6
[M+Na]+ 368.02718 188.3
[M-H]- 344.03068 180.4
[M+NH4]+ 363.07178 196.6
[M+K]+ 384.00112 183.1
[M+H-H2O]+ 328.03522 171.3
[M+HCOO]- 390.03616 185.8
[M+CH3COO]- 404.05181 187.9
[M+Na-2H]- 366.01263 174.2
[M]+ 345.03741 177.1
[M]- 345.03851 177.1
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.