CID 3017867

2-chloro-5-(1-chloro-1,3-dihydro-3-oxo-1-isobenzofuranyl)benzenesulphonyl chloride

Structural Information

Molecular Formula
C14H7Cl3O4S
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)Cl)Cl
InChI
InChI=1S/C14H7Cl3O4S/c15-11-6-5-8(7-12(11)22(17,19)20)14(16)10-4-2-1-3-9(10)13(18)21-14/h1-7H
InChIKey
OGMWYNNFMITDOO-UHFFFAOYSA-N
Compound name
2-chloro-5-(1-chloro-3-oxo-2-benzofuran-1-yl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

375.91306 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.92034 176.3
[M+Na]+ 398.90228 189.4
[M-H]- 374.90578 184.7
[M+NH4]+ 393.94688 194.3
[M+K]+ 414.87622 184.2
[M+H-H2O]+ 358.91032 173.9
[M+HCOO]- 420.91126 179.1
[M+CH3COO]- 434.92691 188.4
[M+Na-2H]- 396.88773 179.7
[M]+ 375.91251 185.0
[M]- 375.91361 185.0
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