CID 2189

4-chloro-5-hydroxy-6-sulfooxy-indole-1-sulfonic acid

Structural Information

Molecular Formula
C8H6ClNO8S2
SMILES
C1=CN(C2=CC(=C(C(=C21)Cl)O)OS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H6ClNO8S2/c9-7-4-1-2-10(19(12,13)14)5(4)3-6(8(7)11)18-20(15,16)17/h1-3,11H,(H,12,13,14)(H,15,16,17)
InChIKey
JJMPGKDTFRHSIM-UHFFFAOYSA-N
Compound name
4-chloro-5-hydroxy-6-sulfooxyindole-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.92233 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.92961 165.7
[M+Na]+ 365.91155 177.4
[M-H]- 341.91505 166.7
[M+NH4]+ 360.95615 180.1
[M+K]+ 381.88549 172.5
[M+H-H2O]+ 325.91959 163.2
[M+HCOO]- 387.92053 170.8
[M+CH3COO]- 401.93618 193.3
[M+Na-2H]- 363.89700 171.2
[M]+ 342.92178 175.1
[M]- 342.92288 175.1
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.