CID 103264

Einecs 265-531-4

Structural Information

Molecular Formula
C26H18N4O14S4
SMILES
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=CC(=C(C=C3O)O)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H18N4O14S4/c31-23-12-24(32)22(30-28-16-4-2-14-6-18(46(36,37)38)10-26(20(14)8-16)48(42,43)44)11-21(23)29-27-15-3-1-13-5-17(45(33,34)35)9-25(19(13)7-15)47(39,40)41/h1-12,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
WABMIPLTDIMLQX-UHFFFAOYSA-N
Compound name
7-[[5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

737.9702 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.97748 246.8
[M+Na]+ 760.95942 260.8
[M-H]- 736.96292 250.6
[M+NH4]+ 756.00402 253.6
[M+K]+ 776.93336 247.4
[M+H-H2O]+ 720.96746 235.2
[M+HCOO]- 782.96840 255.0
[M+CH3COO]- 796.98405 258.2
[M+Na-2H]- 758.94487 267.4
[M]+ 737.96965 283.8
[M]- 737.97075 283.8
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.