CID 3017868

2-(4-chloro-3-(chlorosulfonyl)benzoyl)benzoic acid

Structural Information

Molecular Formula
C14H8Cl2O5S
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C14H8Cl2O5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
InChIKey
PYSORILUZXWKON-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-chlorosulfonylbenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

357.94696 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.95424 167.8
[M+Na]+ 380.93618 177.8
[M-H]- 356.93968 174.1
[M+NH4]+ 375.98078 181.8
[M+K]+ 396.91012 171.9
[M+H-H2O]+ 340.94422 163.6
[M+HCOO]- 402.94516 174.6
[M+CH3COO]- 416.96081 204.2
[M+Na-2H]- 378.92163 169.2
[M]+ 357.94641 174.7
[M]- 357.94751 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe