CID 80987

6492-53-1

Structural Information

Molecular Formula
C20H14N4O12S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C(=C2)S(=O)(=O)O)O)C(=O)O)N=NC3=CC(=C(C(=C3)S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C20H14N4O12S2/c25-17-13(19(27)28)5-11(7-15(17)37(31,32)33)23-21-9-1-2-10(4-3-9)22-24-12-6-14(20(29)30)18(26)16(8-12)38(34,35)36/h1-8,25-26H,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
SSJMWVOBCOTGBF-UHFFFAOYSA-N
Compound name
5-[[4-[(3-carboxy-4-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.00494 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.01222 217.2
[M+Na]+ 588.99416 219.1
[M-H]- 564.99766 222.7
[M+NH4]+ 584.03876 216.8
[M+K]+ 604.96810 217.4
[M+H-H2O]+ 549.00220 206.7
[M+HCOO]- 611.00314 228.1
[M+CH3COO]- 625.01879 253.6
[M+Na-2H]- 586.97961 246.4
[M]+ 566.00439 251.0
[M]- 566.00549 251.0
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.