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]+ 217.08348 143.2
[M+Na]+ 239.06542 151.7
[M-H]- 215.06892 142.9
[M+NH4]+ 234.11002 162.0
[M+K]+ 255.03936 148.3
[M+H-H2O]+ 199.07346 135.1
[M+HCOO]- 261.07440 162.8
[M+CH3COO]- 275.09005 187.6
[M+Na-2H]- 237.05087 148.5
[M]+ 216.07565 140.8
[M]- 216.07675 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