CID 83410492

2,6-difluoro-3-formylbenzonitrile

Structural Information

Molecular Formula
C8H3F2NO
SMILES
C1=CC(=C(C(=C1C=O)F)C#N)F
InChI
InChI=1S/C8H3F2NO/c9-7-2-1-5(4-12)8(10)6(7)3-11/h1-2,4H
InChIKey
RCAHEIDQEALMTO-UHFFFAOYSA-N
Compound name
2,6-difluoro-3-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

167.01826 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02554 125.6
[M+Na]+ 190.00748 138.2
[M-H]- 166.01098 127.4
[M+NH4]+ 185.05208 144.6
[M+K]+ 205.98142 134.9
[M+H-H2O]+ 150.01552 112.7
[M+HCOO]- 212.01646 145.4
[M+CH3COO]- 226.03211 192.0
[M+Na-2H]- 187.99293 131.1
[M]+ 167.01771 119.8
[M]- 167.01881 119.8
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