CID 64521126

4-[3-(trifluoromethyl)phenyl]butanal

Structural Information

Molecular Formula
C11H11F3O
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CCCC=O
InChI
InChI=1S/C11H11F3O/c12-11(13,14)10-6-3-5-9(8-10)4-1-2-7-15/h3,5-8H,1-2,4H2
InChIKey
YCXBLQFXUDTRSR-UHFFFAOYSA-N
Compound name
4-[3-(trifluoromethyl)phenyl]butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

216.0762 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.083476 143.2
[M+Na]+ 239.065418 151.7
[M-H]- 215.068924 142.9
[M+NH4]+ 234.110023 162.0
[M+K]+ 255.039358 148.3
[M+H-H2O]+ 199.073460 135.1
[M+HCOO]- 261.074401 162.8
[M+CH3COO]- 275.090051 187.6
[M+Na-2H]- 237.050866 148.5
[M]+ 216.07565142 140.8
[M]- 216.07674858 140.8
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