CID 122459

29706-48-7

Structural Information

Molecular Formula
C23H22N4O3S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)N=NC3=NC4=CC=CC=C4S3)C
InChI
InChI=1S/C23H22N4O3S2/c1-3-27(15-17-7-6-8-19(14-17)32(28,29)30)18-11-12-20(16(2)13-18)25-26-23-24-21-9-4-5-10-22(21)31-23/h4-14H,3,15H2,1-2H3,(H,28,29,30)
InChIKey
QFZFXWNDIVQIAJ-UHFFFAOYSA-N
Compound name
3-[[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

466.11334 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12062 205.9
[M+Na]+ 489.10256 218.7
[M+NH4]+ 484.14716 213.0
[M+K]+ 505.07650 209.2
[M-H]- 465.10606 213.1
[M+Na-2H]- 487.08801 215.9
[M]+ 466.11279 210.7
[M]- 466.11389 210.7
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.