CID 19073841

Dtxsid20873137

Structural Information

Molecular Formula
C18H11NO8S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C(C2=O)C3=NC4=C(C=C3)C=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C18H11NO8S2/c20-17-12-4-2-11(29(25,26)27)8-13(12)18(21)16(17)15-5-1-9-7-10(28(22,23)24)3-6-14(9)19-15/h1-8,16H,(H,22,23,24)(H,25,26,27)
InChIKey
CBWJDJHHZJWSHU-UHFFFAOYSA-N
Compound name
2-(1,3-dioxo-5-sulfoinden-2-yl)quinoline-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

432.9926 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.999876 196.2
[M+Na]+ 455.981818 206.1
[M-H]- 431.985324 201.1
[M+NH4]+ 451.026423 207.1
[M+K]+ 471.955758 201.0
[M+H-H2O]+ 415.989860 191.5
[M+HCOO]- 477.990801 202.8
[M+CH3COO]- 492.006451 217.5
[M+Na-2H]- 453.967266 201.6
[M]+ 432.99205142 202.7
[M]- 432.99314858 202.7
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

patents stripe