CID 112500380

Einecs 215-362-7

Structural Information

Molecular Formula
C22H13NO8S2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC(=N3)[C@@H]4C(=O)C5=C(C4=O)C(=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H13NO8S2/c24-20-14-7-10-17(32(26,27)28)22(33(29,30)31)18(14)21(25)19(20)16-9-6-13-12-4-2-1-3-11(12)5-8-15(13)23-16/h1-10,19H,(H,26,27,28)(H,29,30,31)/t19-/m1/s1
InChIKey
DGWSYIALHUJWQP-LJQANCHMSA-N
Compound name
(2R)-2-benzo[f]quinolin-3-yl-1,3-dioxoindene-4,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

483.00827 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.01555 209.5
[M+Na]+ 505.99749 220.2
[M-H]- 482.00099 215.5
[M+NH4]+ 501.04209 219.4
[M+K]+ 521.97143 215.0
[M+H-H2O]+ 466.00553 204.3
[M+HCOO]- 528.00647 215.8
[M+CH3COO]- 542.02212 228.4
[M+Na-2H]- 503.98294 216.8
[M]+ 483.00772 218.0
[M]- 483.00882 218.0
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.