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]+ 228.08307 142.2
[M+Na]+ 250.06501 152.2
[M-H]- 226.06851 143.1
[M+NH4]+ 245.10961 158.7
[M+K]+ 266.03895 149.6
[M+H-H2O]+ 210.07305 128.2
[M+HCOO]- 272.07399 160.3
[M+CH3COO]- 286.08964 202.4
[M+Na-2H]- 248.05046 145.7
[M]+ 227.07524 138.3
[M]- 227.07634 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.