CID 163641

Einecs 304-656-1

Structural Information

Molecular Formula
C16H11ClN2O5S
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O)O
InChI
InChI=1S/C16H11ClN2O5S/c17-10-7-12(16(21)14(8-10)25(22,23)24)18-19-15-11-4-2-1-3-9(11)5-6-13(15)20/h1-8,20-21H,(H,22,23,24)
InChIKey
RCGWGIMRUCLVQX-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

378.00772 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.014996 179.5
[M+Na]+ 400.996938 189.8
[M-H]- 377.000444 186.9
[M+NH4]+ 396.041543 192.8
[M+K]+ 416.970878 184.0
[M+H-H2O]+ 361.004980 173.2
[M+HCOO]- 423.005921 193.7
[M+CH3COO]- 437.021571 215.3
[M+Na-2H]- 398.982386 185.9
[M]+ 378.00717142 185.9
[M]- 378.00826858 185.9
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