CID 2775207

26030-46-6

Structural Information

Molecular Formula
C9H3F4NO3
SMILES
C1=CC2=C(C=C1N=C=O)C(OC(O2)(F)F)(F)F
InChI
InChI=1S/C9H3F4NO3/c10-8(11)6-3-5(14-4-15)1-2-7(6)16-9(12,13)17-8/h1-3H
InChIKey
MWFKCAONPRJVKK-UHFFFAOYSA-N
Compound name
2,2,4,4-tetrafluoro-6-isocyanato-1,3-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

450
Patents

249.0049 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.012176 142.3
[M+Na]+ 271.994118 154.6
[M-H]- 247.997624 145.4
[M+NH4]+ 267.038723 162.6
[M+K]+ 287.968058 154.2
[M+H-H2O]+ 232.002160 133.6
[M+HCOO]- 294.003101 161.3
[M+CH3COO]- 308.018751 194.8
[M+Na-2H]- 269.979566 152.3
[M]+ 249.00435142 140.8
[M]- 249.00544858 140.8
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