CID 10517227

4-chloro-5-(chlorosulfonyl)-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6Cl2O5S
SMILES
COC1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)Cl
InChI
InChI=1S/C8H6Cl2O5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
KGGQSUTYQMJRNQ-UHFFFAOYSA-N
Compound name
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

283.9313 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.93858 147.5
[M+Na]+ 306.92052 158.6
[M-H]- 282.92402 151.1
[M+NH4]+ 301.96512 164.9
[M+K]+ 322.89446 154.0
[M+H-H2O]+ 266.92856 145.0
[M+HCOO]- 328.92950 155.4
[M+CH3COO]- 342.94515 190.6
[M+Na-2H]- 304.90597 150.0
[M]+ 283.93075 155.4
[M]- 283.93185 155.4
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