CID 2735833

Coumarin-6-sulfonyl chloride

Structural Information

Molecular Formula
C9H5ClO4S
SMILES
C1=CC2=C(C=CC(=O)O2)C=C1S(=O)(=O)Cl
InChI
InChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
InChIKey
HQIPMBGUDSOVEA-UHFFFAOYSA-N
Compound name
2-oxochromene-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

86
Patents

243.9597 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.966976 142.2
[M+Na]+ 266.948918 154.7
[M-H]- 242.952424 148.9
[M+NH4]+ 261.993523 161.2
[M+K]+ 282.922858 151.5
[M+H-H2O]+ 226.956960 138.1
[M+HCOO]- 288.957901 156.1
[M+CH3COO]- 302.973551 185.0
[M+Na-2H]- 264.934366 150.8
[M]+ 243.95915142 149.8
[M]- 243.96024858 149.8
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