CID 35724

Methargen

Structural Information

Molecular Formula
C21H16O6S2
SMILES
C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H16O6S2/c22-28(23,24)20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)29(25,26)27/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27)
InChIKey
IEEFKQBMXIUUGX-UHFFFAOYSA-N
Compound name
3-[(3-sulfonaphthalen-2-yl)methyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.