CID 14401887

Cyanic acid, c,c'-((2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)di-4,1-phenylene) ester

Structural Information

Molecular Formula
C17H8F6N2O2
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)OC#N)(C(F)(F)F)C(F)(F)F)OC#N
InChI
InChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)26-9-24)12-3-7-14(8-4-12)27-10-25/h1-8H
InChIKey
INHGSGHLQLYYND-UHFFFAOYSA-N
Compound name
[4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3467
Patents

386.049 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05628 184.6
[M+Na]+ 409.03822 193.7
[M-H]- 385.04172 183.3
[M+NH4]+ 404.08282 191.2
[M+K]+ 425.01216 188.7
[M+H-H2O]+ 369.04626 165.2
[M+HCOO]- 431.04720 189.8
[M+CH3COO]- 445.06285 236.4
[M+Na-2H]- 407.02367 184.8
[M]+ 386.04845 171.9
[M]- 386.04955 171.9
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