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

29
Patents

286.04285 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.050126 154.5
[M+Na]+ 309.032068 164.3
[M-H]- 285.035574 151.0
[M+NH4]+ 304.076673 170.5
[M+K]+ 325.006008 161.2
[M+H-H2O]+ 269.040110 144.2
[M+HCOO]- 331.041051 168.4
[M+CH3COO]- 345.056701 199.3
[M+Na-2H]- 307.017516 157.0
[M]+ 286.04230142 148.6
[M]- 286.04339858 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