CID 20270600

2,2-difluoro-5-isocyanato-1,3-benzodioxole

Structural Information

Molecular Formula
C8H3F2NO3
SMILES
C1=CC2=C(C=C1N=C=O)OC(O2)(F)F
InChI
InChI=1S/C8H3F2NO3/c9-8(10)13-6-2-1-5(11-4-12)3-7(6)14-8/h1-3H
InChIKey
QKWPPMDZJABPHA-UHFFFAOYSA-N
Compound name
2,2-difluoro-5-isocyanato-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

199.0081 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01538 131.8
[M+Na]+ 221.99732 143.2
[M-H]- 198.00082 137.3
[M+NH4]+ 217.04192 153.9
[M+K]+ 237.97126 143.4
[M+H-H2O]+ 182.00536 125.5
[M+HCOO]- 244.00630 155.5
[M+CH3COO]- 258.02195 184.7
[M+Na-2H]- 219.98277 141.7
[M]+ 199.00755 133.6
[M]- 199.00865 133.6
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