CID 4301406

Triethyl ortho(3-(trifluoromethyl)benzoate)

Structural Information

Molecular Formula
C14H19F3O3
SMILES
CCOC(C1=CC(=CC=C1)C(F)(F)F)(OCC)OCC
InChI
InChI=1S/C14H19F3O3/c1-4-18-14(19-5-2,20-6-3)12-9-7-8-11(10-12)13(15,16)17/h7-10H,4-6H2,1-3H3
InChIKey
IZFKYARLKCYNHM-UHFFFAOYSA-N
Compound name
1-(triethoxymethyl)-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.12863 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13591 165.3
[M+Na]+ 315.11785 172.4
[M-H]- 291.12135 164.7
[M+NH4]+ 310.16245 181.0
[M+K]+ 331.09179 170.5
[M+H-H2O]+ 275.12589 156.6
[M+HCOO]- 337.12683 182.4
[M+CH3COO]- 351.14248 202.0
[M+Na-2H]- 313.10330 169.9
[M]+ 292.12808 167.0
[M]- 292.12918 167.0
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.