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

45
Patents

183.04958 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.05686 129.9
[M+Na]+ 206.03880 141.8
[M-H]- 182.04230 131.5
[M+NH4]+ 201.08340 148.4
[M+K]+ 222.01274 138.9
[M+H-H2O]+ 166.04684 116.7
[M+HCOO]- 228.04778 149.3
[M+CH3COO]- 242.06343 195.5
[M+Na-2H]- 204.02425 134.9
[M]+ 183.04903 125.0
[M]- 183.05013 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