CID 3020948

Einecs 288-422-3

Structural Information

Molecular Formula
C21H23N3O7S2
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O
InChI
InChI=1S/C21H23N3O7S2/c1-4-24(5-2)32(26,27)14-10-11-19(31-3)17(12-14)22-23-18-13-20(33(28,29)30)15-8-6-7-9-16(15)21(18)25/h6-13,25H,4-5H2,1-3H3,(H,28,29,30)
InChIKey
AYGCARMRWMGABG-UHFFFAOYSA-N
Compound name
3-[[5-(diethylsulfamoyl)-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.09775 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.10503 210.9
[M+Na]+ 516.08697 216.2
[M-H]- 492.09047 218.2
[M+NH4]+ 511.13157 218.5
[M+K]+ 532.06091 212.6
[M+H-H2O]+ 476.09501 201.6
[M+HCOO]- 538.09595 223.7
[M+CH3COO]- 552.11160 244.2
[M+Na-2H]- 514.07242 217.8
[M]+ 493.09720 219.7
[M]- 493.09830 219.7
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.