CID 169448499

At40829

Structural Information

Molecular Formula
C13H10F3NO4
SMILES
CC(C)(C(=O)ON1C(=O)C2=CC=CC=C2C1=O)C(F)(F)F
InChI
InChI=1S/C13H10F3NO4/c1-12(2,13(14,15)16)11(20)21-17-9(18)7-5-3-4-6-8(7)10(17)19/h3-6H,1-2H3
InChIKey
IICXBAVFEOYVLP-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05618 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06346 161.5
[M+Na]+ 324.04540 171.5
[M-H]- 300.04890 161.6
[M+NH4]+ 319.09000 178.4
[M+K]+ 340.01934 168.8
[M+H-H2O]+ 284.05344 153.9
[M+HCOO]- 346.05438 176.6
[M+CH3COO]- 360.07003 201.4
[M+Na-2H]- 322.03085 164.8
[M]+ 301.05563 161.0
[M]- 301.05673 161.0
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.