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
2
Annotation Hits

0
References

5
Patents

378.00772 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.01500 179.5
[M+Na]+ 400.99694 189.8
[M-H]- 377.00044 186.9
[M+NH4]+ 396.04154 192.8
[M+K]+ 416.97088 184.0
[M+H-H2O]+ 361.00498 173.2
[M+HCOO]- 423.00592 193.7
[M+CH3COO]- 437.02157 215.3
[M+Na-2H]- 398.98239 185.9
[M]+ 378.00717 185.9
[M]- 378.00827 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