CID 3869500

2,6-difluoro-4-methoxyphenylacetonitrile

Structural Information

Molecular Formula
C9H7F2NO
SMILES
COC1=CC(=C(C(=C1)F)CC#N)F
InChI
InChI=1S/C9H7F2NO/c1-13-6-4-8(10)7(2-3-12)9(11)5-6/h4-5H,2H2,1H3
InChIKey
QIAUDGXIPNBTDC-UHFFFAOYSA-N
Compound name
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

183.04958 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.056856 129.9
[M+Na]+ 206.038798 141.8
[M-H]- 182.042304 131.5
[M+NH4]+ 201.083403 148.4
[M+K]+ 222.012738 138.9
[M+H-H2O]+ 166.046840 116.7
[M+HCOO]- 228.047781 149.3
[M+CH3COO]- 242.063431 195.5
[M+Na-2H]- 204.024246 134.9
[M]+ 183.04903142 125.0
[M]- 183.05012858 125.0
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