CID 16771637

3-(chlorosulfonyl)-2,6-dimethoxybenzoic acid

Structural Information

Molecular Formula
C9H9ClO6S
SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)Cl)OC)C(=O)O
InChI
InChI=1S/C9H9ClO6S/c1-15-5-3-4-6(17(10,13)14)8(16-2)7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
UVUSXOXTDVRWMQ-UHFFFAOYSA-N
Compound name
3-chlorosulfonyl-2,6-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.98083 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.98811 150.3
[M+Na]+ 302.97005 160.5
[M-H]- 278.97355 154.0
[M+NH4]+ 298.01465 167.3
[M+K]+ 318.94399 157.5
[M+H-H2O]+ 262.97809 146.3
[M+HCOO]- 324.97903 162.9
[M+CH3COO]- 338.99468 191.2
[M+Na-2H]- 300.95550 153.1
[M]+ 279.98028 159.0
[M]- 279.98138 159.0
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

No patent data available for this compound.