CID 77168

25747-06-2

Structural Information

Molecular Formula
C16H11ClN2O6S
SMILES
C1=CC2=C(C=CC(=C2O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O)C(=C1)O
InChI
InChI=1S/C16H11ClN2O6S/c17-8-6-12(16(22)14(7-8)26(23,24)25)19-18-11-5-4-9-10(15(11)21)2-1-3-13(9)20/h1-7,20-22H,(H,23,24,25)
InChIKey
IBYXVIWFHOXOFB-UHFFFAOYSA-N
Compound name
5-chloro-3-[(1,5-dihydroxynaphthalen-2-yl)diazenyl]-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

394.00262 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.00990 181.8
[M+Na]+ 416.99184 191.9
[M-H]- 392.99534 188.1
[M+NH4]+ 412.03644 193.8
[M+K]+ 432.96578 186.4
[M+H-H2O]+ 376.99988 175.7
[M+HCOO]- 439.00082 194.6
[M+CH3COO]- 453.01647 217.0
[M+Na-2H]- 414.97729 187.6
[M]+ 394.00207 188.3
[M]- 394.00317 188.3
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