CID 14984591

(+)-alpha-methoxy-alpha-(trifluoromethyl)phenylacetic anhydride

Structural Information

Molecular Formula
C20H16F6O5
SMILES
CO[C@](C1=CC=CC=C1)(C(=O)OC(=O)[C@](C2=CC=CC=C2)(C(F)(F)F)OC)C(F)(F)F
InChI
InChI=1S/C20H16F6O5/c1-29-17(19(21,22)23,13-9-5-3-6-10-13)15(27)31-16(28)18(30-2,20(24,25)26)14-11-7-4-8-12-14/h3-12H,1-2H3/t17-,18-/m1/s1
InChIKey
AATFPUCRBIXXID-QZTJIDSGSA-N
Compound name
[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.09018 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.09746 196.1
[M+Na]+ 473.07940 201.8
[M-H]- 449.08290 194.6
[M+NH4]+ 468.12400 204.0
[M+K]+ 489.05334 199.3
[M+H-H2O]+ 433.08744 183.6
[M+HCOO]- 495.08838 204.9
[M+CH3COO]- 509.10403 225.4
[M+Na-2H]- 471.06485 199.8
[M]+ 450.08963 191.9
[M]- 450.09073 191.9
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.