CID 138395961

260058-67-1

Structural Information

Molecular Formula
C27H19N3O5S
SMILES
C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O
InChI
InChI=1S/C27H19N3O5S/c31-25-22(27(32)28-19-10-2-1-3-11-19)16-18-9-5-6-12-20(18)24(25)30-29-23-15-14-17-8-4-7-13-21(17)26(23)36(33,34)35/h1-16,31H,(H,28,32)(H,33,34,35)
InChIKey
WYMNPLZVOXFRRZ-UHFFFAOYSA-N
Compound name
2-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

497.10455 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.11183 212.9
[M+Na]+ 520.09377 220.0
[M-H]- 496.09727 224.0
[M+NH4]+ 515.13837 220.2
[M+K]+ 536.06771 214.6
[M+H-H2O]+ 480.10181 202.0
[M+HCOO]- 542.10275 231.2
[M+CH3COO]- 556.11840 221.1
[M+Na-2H]- 518.07922 221.8
[M]+ 497.10400 217.4
[M]- 497.10510 217.4
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.