CID 173053

68780-28-9

Structural Information

Molecular Formula
C21H16O6S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)CC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)O
InChI
InChI=1S/C21H16O6S2/c22-28(23,24)20-16(11-9-14-5-1-3-7-18(14)20)13-17-12-10-15-6-2-4-8-19(15)21(17)29(25,26)27/h1-12H,13H2,(H,22,23,24)(H,25,26,27)
InChIKey
LVAOBEYIJJPYNL-UHFFFAOYSA-N
Compound name
2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1554
Patents

428.03882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.04610 195.9
[M+Na]+ 451.02804 205.4
[M-H]- 427.03154 201.5
[M+NH4]+ 446.07264 206.6
[M+K]+ 467.00198 198.7
[M+H-H2O]+ 411.03608 188.9
[M+HCOO]- 473.03702 204.1
[M+CH3COO]- 487.05267 217.3
[M+Na-2H]- 449.01349 204.2
[M]+ 428.03827 202.0
[M]- 428.03937 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

literature stripe

Patent stripe

patents stripe