CID 105914

67875-04-1

Structural Information

Molecular Formula
C17H19Cl2N3O3S
SMILES
CCN(CCCS(=O)(=O)O)C1=CC=C(C=C1)N=NC2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C17H19Cl2N3O3S/c1-2-22(10-3-11-26(23,24)25)15-7-5-14(6-8-15)20-21-17-12-13(18)4-9-16(17)19/h4-9,12H,2-3,10-11H2,1H3,(H,23,24,25)
InChIKey
BYDIQZGHIXQWQX-UHFFFAOYSA-N
Compound name
3-[4-[(2,5-dichlorophenyl)diazenyl]-N-ethylanilino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.05243 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.05971 193.9
[M+Na]+ 438.04165 201.6
[M-H]- 414.04515 202.9
[M+NH4]+ 433.08625 206.8
[M+K]+ 454.01559 195.9
[M+H-H2O]+ 398.04969 186.7
[M+HCOO]- 460.05063 206.9
[M+CH3COO]- 474.06628 229.9
[M+Na-2H]- 436.02710 196.6
[M]+ 415.05188 203.2
[M]- 415.05298 203.2
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.