CID 24697313

3-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile

Structural Information

Molecular Formula
C10H7F2NO2
SMILES
C1=CC(=CC=C1C(=O)CC#N)OC(F)F
InChI
InChI=1S/C10H7F2NO2/c11-10(12)15-8-3-1-7(2-4-8)9(14)5-6-13/h1-4,10H,5H2
InChIKey
JDPFZHZAERTCDV-UHFFFAOYSA-N
Compound name
3-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

211.04448 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05176 139.8
[M+Na]+ 234.03370 149.4
[M-H]- 210.03720 140.6
[M+NH4]+ 229.07830 156.4
[M+K]+ 250.00764 146.7
[M+H-H2O]+ 194.04174 125.8
[M+HCOO]- 256.04268 157.4
[M+CH3COO]- 270.05833 198.6
[M+Na-2H]- 232.01915 143.1
[M]+ 211.04393 134.0
[M]- 211.04503 134.0
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