CID 167724720

5-(2,6-dichlorophenyl)-4-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C12H8Cl2O3
SMILES
CC1=C(OC(=C1)C(=O)O)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C12H8Cl2O3/c1-6-5-9(12(15)16)17-11(6)10-7(13)3-2-4-8(10)14/h2-5H,1H3,(H,15,16)
InChIKey
NNPURMOMTTUDEH-UHFFFAOYSA-N
Compound name
5-(2,6-dichlorophenyl)-4-methylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.98505 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.99233 154.2
[M+Na]+ 292.97427 165.9
[M-H]- 268.97777 160.9
[M+NH4]+ 288.01887 172.3
[M+K]+ 308.94821 161.1
[M+H-H2O]+ 252.98231 150.2
[M+HCOO]- 314.98325 167.7
[M+CH3COO]- 328.99890 192.6
[M+Na-2H]- 290.95972 156.1
[M]+ 269.98450 160.0
[M]- 269.98560 160.0
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.