CID 104007

51904-91-7

Structural Information

Molecular Formula
C8H7ClO5S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C8H7ClO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
OUBZCDOQEMLMAB-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

182
Patents

249.97028 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.977556 144.1
[M+Na]+ 272.959498 154.3
[M-H]- 248.963004 147.7
[M+NH4]+ 268.004103 162.2
[M+K]+ 288.933438 150.7
[M+H-H2O]+ 232.967540 140.3
[M+HCOO]- 294.968481 156.9
[M+CH3COO]- 308.984131 184.7
[M+Na-2H]- 270.944946 147.7
[M]+ 249.96973142 150.7
[M]- 249.97082858 150.7
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