CID 2880064

2,4-dichloro-5-[(furan-2-ylmethyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C12H9Cl2NO5S
SMILES
C1=COC(=C1)CNS(=O)(=O)C2=C(C=C(C(=C2)C(=O)O)Cl)Cl
InChI
InChI=1S/C12H9Cl2NO5S/c13-9-5-10(14)11(4-8(9)12(16)17)21(18,19)15-6-7-2-1-3-20-7/h1-5,15H,6H2,(H,16,17)
InChIKey
LTLCPKPWNLFQRV-UHFFFAOYSA-N
Compound name
2,4-dichloro-5-(furan-2-ylmethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

348.95786 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.96514 172.1
[M+Na]+ 371.94708 182.1
[M-H]- 347.95058 179.2
[M+NH4]+ 366.99168 186.8
[M+K]+ 387.92102 177.4
[M+H-H2O]+ 331.95512 168.2
[M+HCOO]- 393.95606 180.9
[M+CH3COO]- 407.97171 203.3
[M+Na-2H]- 369.93253 173.9
[M]+ 348.95731 179.8
[M]- 348.95841 179.8
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

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