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 137.5
[M+Na]+ 240.94297 151.8
[M+NH4]+ 235.98757 145.5
[M+K]+ 256.91691 145.6
[M-H]- 216.94647 138.2
[M+Na-2H]- 238.92842 143.5
[M]+ 217.95320 140.2
[M]- 217.95430 140.2
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.