CID 172859

71673-05-7

Structural Information

Molecular Formula
C19H22N4O3S2
SMILES
CCN(CCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)C)C
InChI
InChI=1S/C19H22N4O3S2/c1-4-23(9-10-28(24,25)26)15-6-8-16(14(3)12-15)21-22-19-20-17-7-5-13(2)11-18(17)27-19/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25,26)
InChIKey
HDDZYEMJMDEXKS-UHFFFAOYSA-N
Compound name
2-[N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanesulfonic 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 196.6
[M+Na]+ 441.10256 207.2
[M+NH4]+ 436.14716 203.1
[M+K]+ 457.07650 198.9
[M-H]- 417.10606 201.1
[M+Na-2H]- 439.08801 203.2
[M]+ 418.11279 200.2
[M]- 418.11389 200.2
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.