CID 79945

Ci 15525

Structural Information

Molecular Formula
C17H11ClN2O6S
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C(=C3)C(=O)O)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C17H11ClN2O6S/c18-12-8-15(27(24,25)26)13(7-11(12)17(22)23)19-20-16-10-4-2-1-3-9(10)5-6-14(16)21/h1-8,21H,(H,22,23)(H,24,25,26)
InChIKey
SRTODJPUZSSTGI-UHFFFAOYSA-N
Compound name
2-chloro-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

333
Patents

406.00262 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.009896 185.0
[M+Na]+ 428.991838 194.3
[M-H]- 404.995344 192.3
[M+NH4]+ 424.036443 196.8
[M+K]+ 444.965778 189.3
[M+H-H2O]+ 388.999880 178.5
[M+HCOO]- 451.000821 198.2
[M+CH3COO]- 465.016471 220.8
[M+Na-2H]- 426.977286 190.4
[M]+ 406.00207142 191.9
[M]- 406.00316858 191.9
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