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

70
Patents

195.03317 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.040446 135.2
[M+Na]+ 218.022388 144.3
[M-H]- 194.025894 141.3
[M+NH4]+ 213.066993 153.5
[M+K]+ 233.996328 144.7
[M+H-H2O]+ 178.030430 128.0
[M+HCOO]- 240.031371 157.5
[M+CH3COO]- 254.047021 185.9
[M+Na-2H]- 216.007836 145.3
[M]+ 195.03262142 136.0
[M]- 195.03371858 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