CID 135755635

81064-48-4

Structural Information

Molecular Formula
C25H21N3O8S2
SMILES
CC1=CC(=C(C=C1)C)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C25H21N3O8S2/c1-14-8-9-15(2)19(10-14)27-28-23-21(38(34,35)36)12-17-11-18(37(31,32)33)13-20(22(17)24(23)29)26-25(30)16-6-4-3-5-7-16/h3-13,29H,1-2H3,(H,26,30)(H,31,32,33)(H,34,35,36)
InChIKey
DQFNNZJNUTVKQO-UHFFFAOYSA-N
Compound name
5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.077 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.08428 224.0
[M+Na]+ 578.06622 229.0
[M-H]- 554.06972 231.8
[M+NH4]+ 573.11082 227.3
[M+K]+ 594.04016 224.4
[M+H-H2O]+ 538.07426 214.3
[M+HCOO]- 600.07520 234.1
[M+CH3COO]- 614.09085 252.2
[M+Na-2H]- 576.05167 231.1
[M]+ 555.07645 229.6
[M]- 555.07755 229.6
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.