CID 4986140

2-[3-(trifluoromethyl)phenyl]propanedial

Structural Information

Molecular Formula
C10H7F3O2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(C=O)C=O
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)9-3-1-2-7(4-9)8(5-14)6-15/h1-6,8H
InChIKey
JBEJBNSLKDHEKG-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

216.03981 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04709 140.0
[M+Na]+ 239.02903 148.9
[M-H]- 215.03253 140.0
[M+NH4]+ 234.07363 158.6
[M+K]+ 255.00297 146.2
[M+H-H2O]+ 199.03707 132.1
[M+HCOO]- 261.03801 159.4
[M+CH3COO]- 275.05366 186.5
[M+Na-2H]- 237.01448 144.8
[M]+ 216.03926 137.4
[M]- 216.04036 137.4
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