CID 172861

71673-06-8

Structural Information

Molecular Formula
C18H20N4O3S2
SMILES
CCN(CCS(=O)(=O)O)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)C
InChI
InChI=1S/C18H20N4O3S2/c1-3-22(10-11-27(23,24)25)15-7-5-14(6-8-15)20-21-18-19-16-9-4-13(2)12-17(16)26-18/h4-9,12H,3,10-11H2,1-2H3,(H,23,24,25)
InChIKey
IREMWFXZQYJDFG-UHFFFAOYSA-N
Compound name
2-[N-ethyl-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

404.0977 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10498 193.3
[M+Na]+ 427.08692 202.0
[M-H]- 403.09042 202.3
[M+NH4]+ 422.13152 206.9
[M+K]+ 443.06086 196.8
[M+H-H2O]+ 387.09496 185.0
[M+HCOO]- 449.09590 210.7
[M+CH3COO]- 463.11155 229.1
[M+Na-2H]- 425.07237 198.1
[M]+ 404.09715 202.0
[M]- 404.09825 202.0
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.