CID 45791830

2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

Structural Information

Molecular Formula
C12H12F3NO2
SMILES
CCOC1=C(C=CC(=C1)CC#N)OCC(F)(F)F
InChI
InChI=1S/C12H12F3NO2/c1-2-17-11-7-9(5-6-16)3-4-10(11)18-8-12(13,14)15/h3-4,7H,2,5,8H2,1H3
InChIKey
WBYXSJVUAPIXOE-UHFFFAOYSA-N
Compound name
2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.082 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08928 150.1
[M+Na]+ 282.07122 160.1
[M-H]- 258.07472 149.7
[M+NH4]+ 277.11582 165.4
[M+K]+ 298.04516 157.2
[M+H-H2O]+ 242.07926 135.4
[M+HCOO]- 304.08020 166.3
[M+CH3COO]- 318.09585 206.6
[M+Na-2H]- 280.05667 154.1
[M]+ 259.08145 145.3
[M]- 259.08255 145.3
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.