CID 53423540

3-chloro-5-(chlorosulfonyl)-4-methylbenzoic acid

Structural Information

Molecular Formula
C8H6Cl2O4S
SMILES
CC1=C(C=C(C=C1Cl)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C8H6Cl2O4S/c1-4-6(9)2-5(8(11)12)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKey
DBDYGJUVUJISSF-UHFFFAOYSA-N
Compound name
3-chloro-5-chlorosulfonyl-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

267.93637 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.943646 145.0
[M+Na]+ 290.925588 156.4
[M-H]- 266.929094 148.6
[M+NH4]+ 285.970193 163.2
[M+K]+ 306.899528 151.1
[M+H-H2O]+ 250.933630 142.7
[M+HCOO]- 312.934571 152.6
[M+CH3COO]- 326.950221 188.5
[M+Na-2H]- 288.911036 147.3
[M]+ 267.93582142 151.5
[M]- 267.93691858 151.5
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