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

457
Patents

249.0049 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.01218 142.3
[M+Na]+ 271.99412 154.6
[M-H]- 247.99762 145.4
[M+NH4]+ 267.03872 162.6
[M+K]+ 287.96806 154.2
[M+H-H2O]+ 232.00216 133.6
[M+HCOO]- 294.00310 161.3
[M+CH3COO]- 308.01875 194.8
[M+Na-2H]- 269.97957 152.3
[M]+ 249.00435 140.8
[M]- 249.00545 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