CID 3371655

Isoquinoline-5-sulfonyl chloride hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

669
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

literature stripe

Patent stripe

patents stripe