CID 2736044

2,2-bis(4-isocyanatophenyl)hexafluoropropane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

432
Patents

386.049 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05628 182.1
[M+Na]+ 409.03822 191.3
[M-H]- 385.04172 184.0
[M+NH4]+ 404.08282 194.0
[M+K]+ 425.01216 185.9
[M+H-H2O]+ 369.04626 168.8
[M+HCOO]- 431.04720 200.1
[M+CH3COO]- 445.06285 223.9
[M+Na-2H]- 407.02367 187.7
[M]+ 386.04845 176.1
[M]- 386.04955 176.1
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