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

28
Patents

168.03867 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.045946 128.5
[M+Na]+ 191.027888 139.1
[M-H]- 167.031394 128.4
[M+NH4]+ 186.072493 146.7
[M+K]+ 207.001828 135.4
[M+H-H2O]+ 151.035930 115.6
[M+HCOO]- 213.036871 144.8
[M+CH3COO]- 227.052521 187.5
[M+Na-2H]- 189.013336 133.0
[M]+ 168.03812142 121.4
[M]- 168.03921858 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