CID 105912

77847-16-6

Structural Information

Molecular Formula
C19H22N4O3S2
SMILES
CCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC3=CC=CC=C3S2)C
InChI
InChI=1S/C19H22N4O3S2/c1-3-23(11-6-12-28(24,25)26)15-9-10-16(14(2)13-15)21-22-19-20-17-7-4-5-8-18(17)27-19/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,24,25,26)
InChIKey
VGAKMGKMYKAHMK-UHFFFAOYSA-N
Compound name
3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.11334 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12062 195.3
[M+Na]+ 441.10256 205.6
[M+NH4]+ 436.14716 201.9
[M+K]+ 457.07650 197.2
[M-H]- 417.10606 199.8
[M+Na-2H]- 439.08801 202.2
[M]+ 418.11279 198.9
[M]- 418.11389 198.9
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

No patent data available for this compound.