CID 20311384

68119-31-3

Structural Information

Molecular Formula
C9H5F2NO2
SMILES
C1=CC2=C(C=C1CC#N)OC(O2)(F)F
InChI
InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2
InChIKey
OGDSGFSPCQGELG-UHFFFAOYSA-N
Compound name
2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

742
Patents

197.02884 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.036116 130.6
[M+Na]+ 220.018058 144.0
[M-H]- 196.021564 133.6
[M+NH4]+ 215.062663 150.3
[M+K]+ 235.991998 140.8
[M+H-H2O]+ 180.026100 117.9
[M+HCOO]- 242.027041 147.9
[M+CH3COO]- 256.042691 193.8
[M+Na-2H]- 218.003506 138.8
[M]+ 197.02829142 126.5
[M]- 197.02938858 126.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe