CID 24688429

4-(chlorosulfonyl)-5-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C6H5ClO5S
SMILES
CC1=C(C=C(O1)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C6H5ClO5S/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H,8,9)
InChIKey
QRSZZLROOTWVDV-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-5-methylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

223.95462 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.961896 139.3
[M+Na]+ 246.943838 150.5
[M-H]- 222.947344 143.9
[M+NH4]+ 241.988443 159.1
[M+K]+ 262.917778 148.4
[M+H-H2O]+ 206.951880 136.6
[M+HCOO]- 268.952821 152.5
[M+CH3COO]- 282.968471 178.8
[M+Na-2H]- 244.929286 142.4
[M]+ 223.95407142 146.3
[M]- 223.95516858 146.3
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