CID 517845

2,3,6-trifluorobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

340
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

No literature data available for this compound.

Patent stripe

patents stripe