CID 2733458

Ethyl 3,5-bis(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C11H8F6O2
SMILES
CCOC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H8F6O2/c1-2-19-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
InChIKey
NBWZJMOEFTYMOF-UHFFFAOYSA-N
Compound name
ethyl 3,5-bis(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

286.04285 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05013 154.5
[M+Na]+ 309.03207 164.3
[M-H]- 285.03557 151.0
[M+NH4]+ 304.07667 170.5
[M+K]+ 325.00601 161.2
[M+H-H2O]+ 269.04011 144.2
[M+HCOO]- 331.04105 168.4
[M+CH3COO]- 345.05670 199.3
[M+Na-2H]- 307.01752 157.0
[M]+ 286.04230 148.6
[M]- 286.04340 148.6
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

patents stripe