CID 6454293

Benzenesulfonic acid, ((ethyl(4-((4-(phenylazo)phenyl)azo)phenyl)amino)methyl)-, sodium salt

Structural Information

Molecular Formula
C27H25N5O3S
SMILES
CCN(CC1=CC=CC=C1S(=O)(=O)O)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4
InChI
InChI=1S/C27H25N5O3S/c1-2-32(20-21-8-6-7-11-27(21)36(33,34)35)26-18-16-25(17-19-26)31-30-24-14-12-23(13-15-24)29-28-22-9-4-3-5-10-22/h3-19H,2,20H2,1H3,(H,33,34,35)
InChIKey
ZANPXYOZKRDYBB-UHFFFAOYSA-N
Compound name
2-[[N-ethyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.16782 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.17510 219.3
[M+Na]+ 522.15704 223.5
[M-H]- 498.16054 235.8
[M+NH4]+ 517.20164 226.2
[M+K]+ 538.13098 219.1
[M+H-H2O]+ 482.16508 205.6
[M+HCOO]- 544.16602 245.6
[M+CH3COO]- 558.18167 257.1
[M+Na-2H]- 520.14249 226.2
[M]+ 499.16727 224.1
[M]- 499.16837 224.1
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.