CID 3487489

2-(4-(trifluoromethyl)phenyl)malonaldehyde

Structural Information

Molecular Formula
C10H7F3O2
SMILES
C1=CC(=CC=C1C(C=O)C=O)C(F)(F)F
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15/h1-6,8H
InChIKey
NAXAMPHRYFVNEU-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

216.03981 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.047086 140.0
[M+Na]+ 239.029028 148.9
[M-H]- 215.032534 140.0
[M+NH4]+ 234.073633 158.6
[M+K]+ 255.002968 146.2
[M+H-H2O]+ 199.037070 132.1
[M+HCOO]- 261.038011 159.4
[M+CH3COO]- 275.053661 186.5
[M+Na-2H]- 237.014476 144.8
[M]+ 216.03926142 137.4
[M]- 216.04035858 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