CID 71360271

1,1,1,2,2,3,3,4,4-nonafluoro-7,7-diisocyanatoheptane

Structural Information

Molecular Formula
C9H5F9N2O2
SMILES
C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(N=C=O)N=C=O
InChI
InChI=1S/C9H5F9N2O2/c10-6(11,2-1-5(19-3-21)20-4-22)7(12,13)8(14,15)9(16,17)18/h5H,1-2H2
InChIKey
OHPLOIJMWHYFKT-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4-nonafluoro-7,7-diisocyanatoheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

344.02072 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02800 162.6
[M+Na]+ 367.00994 170.9
[M-H]- 343.01344 154.6
[M+NH4]+ 362.05454 176.0
[M+K]+ 382.98388 168.6
[M+H-H2O]+ 327.01798 150.4
[M+HCOO]- 389.01892 174.7
[M+CH3COO]- 403.03457 217.2
[M+Na-2H]- 364.99539 166.9
[M]+ 344.02017 151.8
[M]- 344.02127 151.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe