CID 514851

82674-09-7

Structural Information

Molecular Formula
C14H7F3N2O3
SMILES
C1=CC=C(C(=C1)C(F)(F)F)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H7F3N2O3/c15-14(16,17)11-3-1-2-4-13(11)22-12-6-5-10(19(20)21)7-9(12)8-18/h1-7H
InChIKey
WQUYMOGVKUGHET-UHFFFAOYSA-N
Compound name
5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

308.04086 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04814 168.5
[M+Na]+ 331.03008 178.4
[M-H]- 307.03358 170.4
[M+NH4]+ 326.07468 180.5
[M+K]+ 347.00402 169.7
[M+H-H2O]+ 291.03812 156.4
[M+HCOO]- 353.03906 185.6
[M+CH3COO]- 367.05471 208.4
[M+Na-2H]- 329.01553 173.3
[M]+ 308.04031 159.7
[M]- 308.04141 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe