CID 135771896

Chembl374197

Structural Information

Molecular Formula
C15H16N2O4S
SMILES
CCOC(=O)C(C)SC1=C(C2=CC=CC=C2C(=C1N=N)O)O
InChI
InChI=1S/C15H16N2O4S/c1-3-21-15(20)8(2)22-14-11(17-16)12(18)9-6-4-5-7-10(9)13(14)19/h4-8,16,18-19H,3H2,1-2H3
InChIKey
YYLBEYZGZYXQQP-UHFFFAOYSA-N
Compound name
ethyl 2-(3-diazenyl-1,4-dihydroxynaphthalen-2-yl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.08307 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09035 169.8
[M+Na]+ 343.07229 176.5
[M-H]- 319.07579 173.0
[M+NH4]+ 338.11689 184.5
[M+K]+ 359.04623 173.0
[M+H-H2O]+ 303.08033 162.8
[M+HCOO]- 365.08127 186.3
[M+CH3COO]- 379.09692 210.9
[M+Na-2H]- 341.05774 171.5
[M]+ 320.08252 174.1
[M]- 320.08362 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.