CID 15338015

4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile

Structural Information

Molecular Formula
C11H6F3NO2
SMILES
C1=CC(=CC=C1C#N)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)10(17)5-9(16)8-3-1-7(6-15)2-4-8/h1-4H,5H2
InChIKey
AWPZUKQSQVGPHX-UHFFFAOYSA-N
Compound name
4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

241.03506 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.04234 147.9
[M+Na]+ 264.02428 157.6
[M-H]- 240.02778 147.5
[M+NH4]+ 259.06888 163.2
[M+K]+ 279.99822 154.4
[M+H-H2O]+ 224.03232 133.3
[M+HCOO]- 286.03326 162.8
[M+CH3COO]- 300.04891 202.7
[M+Na-2H]- 262.00973 150.4
[M]+ 241.03451 139.9
[M]- 241.03561 139.9
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