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 210.2
[M+Na]+ 489.10256 218.9
[M-H]- 465.10606 222.2
[M+NH4]+ 484.14716 221.0
[M+K]+ 505.07650 212.7
[M+H-H2O]+ 449.11060 200.9
[M+HCOO]- 511.11154 227.4
[M+CH3COO]- 525.12719 240.7
[M+Na-2H]- 487.08801 214.8
[M]+ 466.11279 218.4
[M]- 466.11389 218.4
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.