CID 23212393

4-(chlorosulfonyl)-3-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

249.97028 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe