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

9
Patents

283.9313 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.938576 147.5
[M+Na]+ 306.920518 158.6
[M-H]- 282.924024 151.1
[M+NH4]+ 301.965123 164.9
[M+K]+ 322.894458 154.0
[M+H-H2O]+ 266.928560 145.0
[M+HCOO]- 328.929501 155.4
[M+CH3COO]- 342.945151 190.6
[M+Na-2H]- 304.905966 150.0
[M]+ 283.93075142 155.4
[M]- 283.93184858 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