CID 22994453

Fasudil intermediate impurity 3

Structural Information

Molecular Formula
C9H6ClNO2S
SMILES
C1=CC2=C(C=NC=C2)C(=C1)S(=O)(=O)Cl
InChI
InChI=1S/C9H6ClNO2S/c10-14(12,13)9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
InChIKey
UYZLXCOQEDYFRO-UHFFFAOYSA-N
Compound name
isoquinoline-8-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

226.98077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.988046 141.6
[M+Na]+ 249.969988 153.2
[M-H]- 225.973494 145.7
[M+NH4]+ 245.014593 161.1
[M+K]+ 265.943928 148.2
[M+H-H2O]+ 209.978030 136.6
[M+HCOO]- 271.978971 154.4
[M+CH3COO]- 285.994621 183.0
[M+Na-2H]- 247.955436 149.6
[M]+ 226.98022142 146.4
[M]- 226.98131858 146.4
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

No patent data available for this compound.