CID 3861275

3-chloro-5-(chlorosulfonyl)benzoic acid

Structural Information

Molecular Formula
C7H4Cl2O4S
SMILES
C1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)O
InChI
InChI=1S/C7H4Cl2O4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11)
InChIKey
YPDVPJMKLXYCOA-UHFFFAOYSA-N
Compound name
3-chloro-5-chlorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

253.92073 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.928006 141.5
[M+Na]+ 276.909948 152.4
[M-H]- 252.913454 144.9
[M+NH4]+ 271.954553 159.9
[M+K]+ 292.883888 147.3
[M+H-H2O]+ 236.917990 139.1
[M+HCOO]- 298.918931 149.4
[M+CH3COO]- 312.934581 184.3
[M+Na-2H]- 274.895396 144.7
[M]+ 253.92018142 147.2
[M]- 253.92127858 147.2
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