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

24
Patents

241.03506 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.042336 147.9
[M+Na]+ 264.024278 157.6
[M-H]- 240.027784 147.5
[M+NH4]+ 259.068883 163.2
[M+K]+ 279.998218 154.4
[M+H-H2O]+ 224.032320 133.3
[M+HCOO]- 286.033261 162.8
[M+CH3COO]- 300.048911 202.7
[M+Na-2H]- 262.009726 150.4
[M]+ 241.03451142 139.9
[M]- 241.03560858 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