CID 17988055

4-(chlorosulfonyl)-2,5-dimethylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C7H7ClO5S
SMILES
CC1=C(C(=C(O1)C)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C7H7ClO5S/c1-3-5(7(9)10)6(4(2)13-3)14(8,11)12/h1-2H3,(H,9,10)
InChIKey
HQGKSNBJJARVOL-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-2,5-dimethylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

237.97028 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.977556 142.9
[M+Na]+ 260.959498 154.4
[M-H]- 236.963004 147.7
[M+NH4]+ 256.004103 162.4
[M+K]+ 276.933438 152.2
[M+H-H2O]+ 220.967540 140.3
[M+HCOO]- 282.968481 155.8
[M+CH3COO]- 296.984131 183.1
[M+Na-2H]- 258.944946 145.0
[M]+ 237.96973142 150.6
[M]- 237.97082858 150.6
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

patents stripe