CID 131853254

Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

Structural Information

Molecular Formula
C11H7F7O2
SMILES
C1=CC=C(C=C1)COC(=O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C11H7F7O2/c12-9(10(13,14)15,11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
WMENIYMCCRGYJQ-UHFFFAOYSA-N
Compound name
benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

304.03342 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04070 158.0
[M+Na]+ 327.02264 166.5
[M-H]- 303.02614 152.8
[M+NH4]+ 322.06724 172.6
[M+K]+ 342.99658 163.3
[M+H-H2O]+ 287.03068 146.9
[M+HCOO]- 349.03162 169.3
[M+CH3COO]- 363.04727 200.5
[M+Na-2H]- 325.00809 162.2
[M]+ 304.03287 149.4
[M]- 304.03397 149.4
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