CID 521845

2,4,6-trifluorobenzaldehyde

Structural Information

Molecular Formula
C7H3F3O
SMILES
C1=C(C=C(C(=C1F)C=O)F)F
InChI
InChI=1S/C7H3F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
InChIKey
KPJIEPBITZLHPQ-UHFFFAOYSA-N
Compound name
2,4,6-trifluorobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

833
Patents

160.0136 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02088 122.2
[M+Na]+ 183.00282 133.7
[M-H]- 159.00632 123.1
[M+NH4]+ 178.04742 143.7
[M+K]+ 198.97676 131.1
[M+H-H2O]+ 143.01086 114.9
[M+HCOO]- 205.01180 144.7
[M+CH3COO]- 219.02745 178.2
[M+Na-2H]- 180.98827 127.9
[M]+ 160.01305 119.8
[M]- 160.01415 119.8
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