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]+ 433.99988 196.2
[M+Na]+ 455.98182 206.1
[M-H]- 431.98532 201.1
[M+NH4]+ 451.02642 207.1
[M+K]+ 471.95576 201.0
[M+H-H2O]+ 415.98986 191.5
[M+HCOO]- 477.99080 202.8
[M+CH3COO]- 492.00645 217.5
[M+Na-2H]- 453.96727 201.6
[M]+ 432.99205 202.7
[M]- 432.99315 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