CID 20781

2,3,6-trichlorobenzaldehyde

Structural Information

Molecular Formula
C7H3Cl3O
SMILES
C1=CC(=C(C(=C1Cl)C=O)Cl)Cl
InChI
InChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
InChIKey
AURSMWWOMOVHBM-UHFFFAOYSA-N
Compound name
2,3,6-trichlorobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

270
Patents

207.92494 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.93222 133.4
[M+Na]+ 230.91416 145.6
[M-H]- 206.91766 136.1
[M+NH4]+ 225.95876 154.1
[M+K]+ 246.88810 139.8
[M+H-H2O]+ 190.92220 131.1
[M+HCOO]- 252.92314 143.7
[M+CH3COO]- 266.93879 184.3
[M+Na-2H]- 228.89961 138.3
[M]+ 207.92439 137.3
[M]- 207.92549 137.3
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