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 197.4
[M+Na]+ 441.10256 205.6
[M-H]- 417.10606 206.2
[M+NH4]+ 436.14716 210.4
[M+K]+ 457.07650 200.3
[M+H-H2O]+ 401.11060 188.9
[M+HCOO]- 463.11154 214.5
[M+CH3COO]- 477.12719 232.0
[M+Na-2H]- 439.08801 201.8
[M]+ 418.11279 206.4
[M]- 418.11389 206.4
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.