CID 57825204

3-bromo-5-(2,2,2-trifluoro-ethoxy)-benzonitrile

Structural Information

Molecular Formula
C9H5BrF3NO
SMILES
C1=C(C=C(C=C1OCC(F)(F)F)Br)C#N
InChI
InChI=1S/C9H5BrF3NO/c10-7-1-6(4-14)2-8(3-7)15-5-9(11,12)13/h1-3H,5H2
InChIKey
JBOQKEYWZXKBDL-UHFFFAOYSA-N
Compound name
3-bromo-5-(2,2,2-trifluoroethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

278.95065 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.95793 146.5
[M+Na]+ 301.93987 160.7
[M-H]- 277.94337 147.9
[M+NH4]+ 296.98447 164.3
[M+K]+ 317.91381 149.0
[M+H-H2O]+ 261.94791 137.9
[M+HCOO]- 323.94885 163.4
[M+CH3COO]- 337.96450 205.0
[M+Na-2H]- 299.92532 152.4
[M]+ 278.95010 156.3
[M]- 278.95120 156.3
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

patents stripe