CID 10583253

3,5-difluoro-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H5F2NO
SMILES
COC1=C(C=C(C=C1F)C#N)F
InChI
InChI=1S/C8H5F2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
InChIKey
FTPRNOSXVHXNSB-UHFFFAOYSA-N
Compound name
3,5-difluoro-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

169.03392 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.041196 125.8
[M+Na]+ 192.023138 138.1
[M-H]- 168.026644 127.5
[M+NH4]+ 187.067743 144.8
[M+K]+ 207.997078 135.4
[M+H-H2O]+ 152.031180 112.8
[M+HCOO]- 214.032121 145.5
[M+CH3COO]- 228.047771 192.8
[M+Na-2H]- 190.008586 131.3
[M]+ 169.03337142 120.6
[M]- 169.03446858 120.6
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