CID 82963

Disodium 5-(acetylamino)-3-((dimethylphenyl)azo)-4-hydroxynaphthalene-2,7-disulphonate

Structural Information

Molecular Formula
C20H19N3O8S2
SMILES
CC1=C(C=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O)C
InChI
InChI=1S/C20H19N3O8S2/c1-10-4-5-14(6-11(10)2)22-23-19-17(33(29,30)31)8-13-7-15(32(26,27)28)9-16(21-12(3)24)18(13)20(19)25/h4-9,25H,1-3H3,(H,21,24)(H,26,27,28)(H,29,30,31)
InChIKey
GJVINRIDBXGDGS-UHFFFAOYSA-N
Compound name
5-acetamido-3-[(3,4-dimethylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

493.06137 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06865 207.9
[M+Na]+ 516.05059 213.7
[M-H]- 492.05409 213.0
[M+NH4]+ 511.09519 214.2
[M+K]+ 532.02453 209.4
[M+H-H2O]+ 476.05863 199.5
[M+HCOO]- 538.05957 218.1
[M+CH3COO]- 552.07522 241.6
[M+Na-2H]- 514.03604 214.0
[M]+ 493.06082 214.3
[M]- 493.06192 214.3
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.