CID 2779907

6-fluoro-8-isocyanato-4h-benzo[1,3]dioxine

Structural Information

Molecular Formula
C9H6FNO3
SMILES
C1C2=C(C(=CC(=C2)F)N=C=O)OCO1
InChI
InChI=1S/C9H6FNO3/c10-7-1-6-3-13-5-14-9(6)8(2-7)11-4-12/h1-2H,3,5H2
InChIKey
MLPWRGALYUWZEV-UHFFFAOYSA-N
Compound name
6-fluoro-8-isocyanato-4H-1,3-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

195.03317 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04045 135.2
[M+Na]+ 218.02239 144.3
[M-H]- 194.02589 141.3
[M+NH4]+ 213.06699 153.5
[M+K]+ 233.99633 144.7
[M+H-H2O]+ 178.03043 128.0
[M+HCOO]- 240.03137 157.5
[M+CH3COO]- 254.04702 185.9
[M+Na-2H]- 216.00784 145.3
[M]+ 195.03262 136.0
[M]- 195.03372 136.0
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