CID 16684300

4-mptf

Structural Information

Molecular Formula
C11H7F6O4Tl
SMILES
CC1=CC=C(C=C1)[Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChI
InChI=1S/C7H7.2C2HF3O2.Tl/c1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7;/h3-6H,1H3;2*(H,6,7);/q;;;+2/p-2
InChIKey
QOKQDDOMCNBIMY-UHFFFAOYSA-L
Compound name
[(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

521.99927 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.00655 201.7
[M+Na]+ 544.98849 208.2
[M-H]- 520.99199 196.2
[M+NH4]+ 540.03309 213.1
[M+K]+ 560.96243 205.4
[M+H-H2O]+ 504.99653 189.0
[M+HCOO]- 566.99747 211.8
[M+CH3COO]- 581.01312 212.7
[M+Na-2H]- 542.97394 198.4
[M]+ 521.99872 196.7
[M]- 521.99982 196.7
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