CID 2777239

122454-46-0

Structural Information

Molecular Formula
C10H6F3NO2
SMILES
C1=CC(=CC=C1C(=O)CC#N)OC(F)(F)F
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
InChIKey
IYZQGBBCANKWMX-UHFFFAOYSA-N
Compound name
3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

229.03506 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04234 143.2
[M+Na]+ 252.02428 153.3
[M-H]- 228.02778 142.9
[M+NH4]+ 247.06888 159.2
[M+K]+ 267.99822 150.5
[M+H-H2O]+ 212.03232 128.7
[M+HCOO]- 274.03326 159.3
[M+CH3COO]- 288.04891 200.1
[M+Na-2H]- 250.00973 147.5
[M]+ 229.03451 136.2
[M]- 229.03561 136.2
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