CID 17750687

3,5-difluoro-2-methoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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

No literature data available for this compound.

Patent stripe

patents stripe