CID 241599

5-isoquinolinesulfonic acid

Structural Information

Molecular Formula
C9H7NO3S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
InChIKey
YFMJTLUPSMCTOQ-UHFFFAOYSA-N
Compound name
isoquinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

793
Patents

209.01466 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.02194 140.5
[M+Na]+ 232.00388 153.9
[M+NH4]+ 227.04848 148.7
[M+K]+ 247.97782 146.4
[M-H]- 208.00738 141.4
[M+Na-2H]- 229.98933 147.1
[M]+ 209.01411 143.2
[M]- 209.01521 143.2
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