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]+ 230.042336 143.2
[M+Na]+ 252.024278 153.3
[M-H]- 228.027784 142.9
[M+NH4]+ 247.068883 159.2
[M+K]+ 267.998218 150.5
[M+H-H2O]+ 212.032320 128.7
[M+HCOO]- 274.033261 159.3
[M+CH3COO]- 288.048911 200.1
[M+Na-2H]- 250.009726 147.5
[M]+ 229.03451142 136.2
[M]- 229.03560858 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