CID 82270

Einecs 269-932-5

Structural Information

Molecular Formula
C26H18N4O6S
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)SC3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O
InChI
InChI=1S/C26H18N4O6S/c31-23-11-5-17(13-21(23)25(33)34)29-27-15-1-7-19(8-2-15)37-20-9-3-16(4-10-20)28-30-18-6-12-24(32)22(14-18)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
InChIKey
KPDMSHIPXXAVNZ-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.0947 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.10198 219.1
[M+Na]+ 537.08392 231.0
[M+NH4]+ 532.12852 223.3
[M+K]+ 553.05786 223.1
[M-H]- 513.08742 227.4
[M+Na-2H]- 535.06937 229.4
[M]+ 514.09415 223.3
[M]- 514.09525 223.3
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.