CID 175458

73309-51-0

Structural Information

Molecular Formula
C22H21N3O8S
SMILES
CCOC(=O)C1=CC(=C(C=C1)C(=O)OCC)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N
InChI
InChI=1S/C22H21N3O8S/c1-3-32-21(27)13-5-7-15(22(28)33-4-2)17(10-13)24-25-20-16(23)8-6-12-9-14(34(29,30)31)11-18(26)19(12)20/h5-11,26H,3-4,23H2,1-2H3,(H,29,30,31)
InChIKey
APKAUQSCQXKABY-UHFFFAOYSA-N
Compound name
6-amino-5-[[2,5-bis(ethoxycarbonyl)phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.10495 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.11223 209.4
[M+Na]+ 510.09417 214.8
[M-H]- 486.09767 216.3
[M+NH4]+ 505.13877 216.4
[M+K]+ 526.06811 212.8
[M+H-H2O]+ 470.10221 199.9
[M+HCOO]- 532.10315 226.1
[M+CH3COO]- 546.11880 244.3
[M+Na-2H]- 508.07962 212.0
[M]+ 487.10440 217.0
[M]- 487.10550 217.0
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

No patent data available for this compound.