CID 31742

Boxidine

Structural Information

Molecular Formula
C19H20F3NO
SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H20F3NO/c20-19(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)24-14-13-23-11-1-2-12-23/h3-10H,1-2,11-14H2
InChIKey
FOCUKKUAGZPPCU-UHFFFAOYSA-N
Compound name
1-[2-[4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

272
Patents

335.1497 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.156976 177.8
[M+Na]+ 358.138918 183.8
[M-H]- 334.142424 181.6
[M+NH4]+ 353.183523 191.4
[M+K]+ 374.112858 178.1
[M+H-H2O]+ 318.146960 166.1
[M+HCOO]- 380.147901 193.8
[M+CH3COO]- 394.163551 208.1
[M+Na-2H]- 356.124366 178.2
[M]+ 335.14915142 172.7
[M]- 335.15024858 172.7
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