CID 109529

68133-31-3

Structural Information

Molecular Formula
C15H13Cl2N3O5S
SMILES
CCN(C1=C(C=C(C=C1)S(=O)(=O)O)C(=O)O)N=NC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H13Cl2N3O5S/c1-2-20(19-18-13-5-3-9(16)7-12(13)17)14-6-4-10(26(23,24)25)8-11(14)15(21)22/h3-8H,2H2,1H3,(H,21,22)(H,23,24,25)
InChIKey
AIUSKUKQDFBYCX-UHFFFAOYSA-N
Compound name
2-[[(2,4-dichlorophenyl)diazenyl]-ethylamino]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

416.9953 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.002576 187.7
[M+Na]+ 439.984518 195.9
[M-H]- 415.988024 196.2
[M+NH4]+ 435.029123 199.7
[M+K]+ 455.958458 191.5
[M+H-H2O]+ 399.992560 181.6
[M+HCOO]- 461.993501 199.7
[M+CH3COO]- 476.009151 227.6
[M+Na-2H]- 437.969966 190.2
[M]+ 416.99475142 196.6
[M]- 416.99584858 196.6
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.