CID 136160599

Einecs 278-757-3

Structural Information

Molecular Formula
C20H17N5O9S2
SMILES
C1=CC=C(C=C1)C(N=NC2=CC(=CC(=C2O)N)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C20H17N5O9S2/c21-15-8-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-9-12(35(29,30)31)6-7-14(16)20(27)28/h1-10,19,26H,21H2,(H,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
ABNPOFKMUSVFMJ-UHFFFAOYSA-N
Compound name
2-[[[(3-amino-2-hydroxy-5-sulfophenyl)diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.04675 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.05403 214.6
[M+Na]+ 558.03597 217.0
[M-H]- 534.03947 222.0
[M+NH4]+ 553.08057 216.7
[M+K]+ 574.00991 213.9
[M+H-H2O]+ 518.04401 203.9
[M+HCOO]- 580.04495 228.4
[M+CH3COO]- 594.06060 252.3
[M+Na-2H]- 556.02142 222.1
[M]+ 535.04620 217.7
[M]- 535.04730 217.7
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.