CID 45791775

2-[4-(difluoromethoxy)-3-ethoxyphenyl]acetonitrile

Structural Information

Molecular Formula
C11H11F2NO2
SMILES
CCOC1=C(C=CC(=C1)CC#N)OC(F)F
InChI
InChI=1S/C11H11F2NO2/c1-2-15-10-7-8(5-6-14)3-4-9(10)16-11(12)13/h3-4,7,11H,2,5H2,1H3
InChIKey
SJVDSXRKXPLEHW-UHFFFAOYSA-N
Compound name
2-[4-(difluoromethoxy)-3-ethoxyphenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.07579 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.083066 142.2
[M+Na]+ 250.065008 152.2
[M-H]- 226.068514 143.1
[M+NH4]+ 245.109613 158.7
[M+K]+ 266.038948 149.6
[M+H-H2O]+ 210.073050 128.2
[M+HCOO]- 272.073991 160.3
[M+CH3COO]- 286.089641 202.4
[M+Na-2H]- 248.050456 145.7
[M]+ 227.07524142 138.3
[M]- 227.07633858 138.3
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

No patent data available for this compound.