CID 2778495

1-(difluoromethoxy)-3-ethynylbenzene

Structural Information

Molecular Formula
C9H6F2O
SMILES
C#CC1=CC(=CC=C1)OC(F)F
InChI
InChI=1S/C9H6F2O/c1-2-7-4-3-5-8(6-7)12-9(10)11/h1,3-6,9H
InChIKey
UGUOBKVALAVDFR-UHFFFAOYSA-N
Compound name
1-(difluoromethoxy)-3-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

168.03867 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04595 128.5
[M+Na]+ 191.02789 139.1
[M-H]- 167.03139 128.4
[M+NH4]+ 186.07249 146.7
[M+K]+ 207.00183 135.4
[M+H-H2O]+ 151.03593 115.6
[M+HCOO]- 213.03687 144.8
[M+CH3COO]- 227.05252 187.5
[M+Na-2H]- 189.01334 133.0
[M]+ 168.03812 121.4
[M]- 168.03922 121.4
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