CID 16218256

3,5-difluoro-4-formylbenzonitrile

Structural Information

Molecular Formula
C8H3F2NO
SMILES
C1=C(C=C(C(=C1F)C=O)F)C#N
InChI
InChI=1S/C8H3F2NO/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2,4H
InChIKey
GOBXWYWTZCKDBF-UHFFFAOYSA-N
Compound name
3,5-difluoro-4-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

229
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

literature stripe

Patent stripe

patents stripe