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
2
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]+ 500.175096 219.3
[M+Na]+ 522.157038 223.5
[M-H]- 498.160544 235.8
[M+NH4]+ 517.201643 226.2
[M+K]+ 538.130978 219.1
[M+H-H2O]+ 482.165080 205.6
[M+HCOO]- 544.166021 245.6
[M+CH3COO]- 558.181671 257.1
[M+Na-2H]- 520.142486 226.2
[M]+ 499.16727142 224.1
[M]- 499.16836858 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.