CID 2783286

1736-56-7

Structural Information

Molecular Formula
C9H5F3O2
SMILES
C1=CC(=CC=C1C(=O)C=O)C(F)(F)F
InChI
InChI=1S/C9H5F3O2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5H
InChIKey
BGOMXTCPIUNFKR-UHFFFAOYSA-N
Compound name
2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

202.02417 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03145 135.2
[M+Na]+ 225.01339 144.5
[M-H]- 201.01689 135.4
[M+NH4]+ 220.05799 154.3
[M+K]+ 240.98733 142.0
[M+H-H2O]+ 185.02143 127.5
[M+HCOO]- 247.02237 154.9
[M+CH3COO]- 261.03802 183.5
[M+Na-2H]- 222.99884 140.5
[M]+ 202.02362 132.2
[M]- 202.02472 132.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe