CID 141265

Methyl 3,5-bis(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C10H6F6O2
SMILES
COC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H6F6O2/c1-18-8(17)5-2-6(9(11,12)13)4-7(3-5)10(14,15)16/h2-4H,1H3
InChIKey
LTYNBDAJUXZFHP-UHFFFAOYSA-N
Compound name
methyl 3,5-bis(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

112
Patents

272.0272 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.034476 149.6
[M+Na]+ 295.016418 159.9
[M-H]- 271.019924 146.3
[M+NH4]+ 290.061023 166.2
[M+K]+ 310.990358 157.0
[M+H-H2O]+ 255.024460 139.6
[M+HCOO]- 317.025401 163.9
[M+CH3COO]- 331.041051 196.4
[M+Na-2H]- 293.001866 152.7
[M]+ 272.02665142 143.4
[M]- 272.02774858 143.4
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