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]+ 280.034676 149.8
[M+Na]+ 302.016618 162.0
[M-H]- 278.020124 149.9
[M+NH4]+ 297.061223 165.6
[M+K]+ 317.990558 157.4
[M+H-H2O]+ 262.024660 136.4
[M+HCOO]- 324.025601 162.4
[M+CH3COO]- 338.041251 208.2
[M+Na-2H]- 300.002066 153.5
[M]+ 279.02685142 147.0
[M]- 279.02794858 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.