CID 12598119

190280-71-8

Structural Information

Molecular Formula
C21H16O6S2
SMILES
C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1CC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C21H16O6S2/c22-28(23,24)20-7-5-16-10-14(1-3-18(16)12-20)9-15-2-4-19-13-21(29(25,26)27)8-6-17(19)11-15/h1-8,10-13H,9H2,(H,22,23,24)(H,25,26,27)
InChIKey
NOKFJMKCHWGVBY-UHFFFAOYSA-N
Compound name
6-[(6-sulfonaphthalen-2-yl)methyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

78
Patents

428.03882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.046096 195.9
[M+Na]+ 451.028038 205.4
[M-H]- 427.031544 201.5
[M+NH4]+ 446.072643 206.6
[M+K]+ 467.001978 198.7
[M+H-H2O]+ 411.036080 188.9
[M+HCOO]- 473.037021 204.1
[M+CH3COO]- 487.052671 217.3
[M+Na-2H]- 449.013486 204.2
[M]+ 428.03827142 202.0
[M]- 428.03936858 202.0
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

patents stripe