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

935
Patents

209.01466 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.021936 139.7
[M+Na]+ 232.003878 150.0
[M-H]- 208.007384 142.3
[M+NH4]+ 227.048483 158.2
[M+K]+ 247.977818 146.2
[M+H-H2O]+ 192.011920 134.1
[M+HCOO]- 254.012861 155.7
[M+CH3COO]- 268.028511 178.7
[M+Na-2H]- 229.989326 147.9
[M]+ 209.01411142 142.2
[M]- 209.01520858 142.2
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