CID 94652

2,2-bis[4-(4-aminophenoxy)phenyl]hexafluoropropane

Structural Information

Molecular Formula
C27H20F6N2O2
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)OC3=CC=C(C=C3)N)(C(F)(F)F)C(F)(F)F)OC4=CC=C(C=C4)N
InChI
InChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2
InChIKey
HHLMWQDRYZAENA-UHFFFAOYSA-N
Compound name
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

17618
Patents

518.1429 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.15018 221.6
[M+Na]+ 541.13212 228.3
[M-H]- 517.13562 225.4
[M+NH4]+ 536.17672 225.6
[M+K]+ 557.10606 220.6
[M+H-H2O]+ 501.14016 205.4
[M+HCOO]- 563.14110 233.3
[M+CH3COO]- 577.15675 246.1
[M+Na-2H]- 539.11757 222.9
[M]+ 518.14235 212.6
[M]- 518.14345 212.6
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