CID 45830010

2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

Structural Information

Molecular Formula
C11H9ClF3NO2
SMILES
COC1=C(C(=CC(=C1)CC#N)Cl)OCC(F)(F)F
InChI
InChI=1S/C11H9ClF3NO2/c1-17-9-5-7(2-3-16)4-8(12)10(9)18-6-11(13,14)15/h4-5H,2,6H2,1H3
InChIKey
DLTQTRXIHHVKSU-UHFFFAOYSA-N
Compound name
2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.0274 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03468 149.8
[M+Na]+ 302.01662 162.0
[M-H]- 278.02012 149.9
[M+NH4]+ 297.06122 165.6
[M+K]+ 317.99056 157.4
[M+H-H2O]+ 262.02466 136.4
[M+HCOO]- 324.02560 162.4
[M+CH3COO]- 338.04125 208.2
[M+Na-2H]- 300.00207 153.5
[M]+ 279.02685 147.0
[M]- 279.02795 147.0
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.