CID 165598175

3,4-dichloro-5-formylbenzoic acid

Structural Information

Molecular Formula
C8H4Cl2O3
SMILES
C1=C(C=C(C(=C1C=O)Cl)Cl)C(=O)O
InChI
InChI=1S/C8H4Cl2O3/c9-6-2-4(8(12)13)1-5(3-11)7(6)10/h1-3H,(H,12,13)
InChIKey
VCEYZLGJPHEFMR-UHFFFAOYSA-N
Compound name
3,4-dichloro-5-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.95375 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.96103 135.2
[M+Na]+ 240.94297 146.8
[M-H]- 216.94647 138.0
[M+NH4]+ 235.98757 154.9
[M+K]+ 256.91691 141.7
[M+H-H2O]+ 200.95101 132.5
[M+HCOO]- 262.95195 149.2
[M+CH3COO]- 276.96760 183.0
[M+Na-2H]- 238.92842 139.3
[M]+ 217.95320 139.5
[M]- 217.95430 139.5
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

No patent data available for this compound.