CID 109748

Einecs 269-273-3

Structural Information

Molecular Formula
C21H20ClN3O3S
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3)S(=O)(=O)O)Cl
InChI
InChI=1S/C21H20ClN3O3S/c1-2-25(15-16-6-4-3-5-7-16)18-10-8-17(9-11-18)23-24-21-13-12-19(14-20(21)22)29(26,27)28/h3-14H,2,15H2,1H3,(H,26,27,28)
InChIKey
WMSKOATWQHRPJI-UHFFFAOYSA-N
Compound name
4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-3-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0914 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09868 200.5
[M+Na]+ 452.08062 207.5
[M-H]- 428.08412 212.7
[M+NH4]+ 447.12522 211.5
[M+K]+ 468.05456 201.8
[M+H-H2O]+ 412.08866 190.8
[M+HCOO]- 474.08960 218.5
[M+CH3COO]- 488.10525 233.8
[M+Na-2H]- 450.06607 204.7
[M]+ 429.09085 207.4
[M]- 429.09195 207.4
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.