CID 81016

6528-49-0

Structural Information

Molecular Formula
C17H11Cl2NO8S2
SMILES
C1=CC(=C(C=C1Cl)Cl)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C17H11Cl2NO8S2/c18-8-1-2-10(12(19)5-8)17(22)20-13-3-4-15(30(26,27)28)11-6-9(29(23,24)25)7-14(21)16(11)13/h1-7,21H,(H,20,22)(H,23,24,25)(H,26,27,28)
InChIKey
JHXRWWCYQHFYAN-UHFFFAOYSA-N
Compound name
4-[(2,4-dichlorobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

490.93033 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.937606 194.1
[M+Na]+ 513.919548 202.4
[M-H]- 489.923054 198.1
[M+NH4]+ 508.964153 202.0
[M+K]+ 529.893488 196.4
[M+H-H2O]+ 473.927590 190.8
[M+HCOO]- 535.928531 192.6
[M+CH3COO]- 549.944181 225.3
[M+Na-2H]- 511.904996 199.6
[M]+ 490.92978142 202.2
[M]- 490.93087858 202.2
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