CID 44148430

74499-64-2

Structural Information

Molecular Formula
C21H19N5O5S
SMILES
CC(=O)NC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)OC)N=NC3=CC(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C21H19N5O5S/c1-14(27)22-21-13-17(24-23-15-6-9-18(31-2)10-7-15)8-11-20(21)26-25-16-4-3-5-19(12-16)32(28,29)30/h3-13H,1-2H3,(H,22,27)(H,28,29,30)
InChIKey
YYYMLGNGNOLDFG-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[(4-methoxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1107 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11798 204.6
[M+Na]+ 476.09992 210.1
[M-H]- 452.10342 218.0
[M+NH4]+ 471.14452 213.3
[M+K]+ 492.07386 207.3
[M+H-H2O]+ 436.10796 192.6
[M+HCOO]- 498.10890 230.8
[M+CH3COO]- 512.12455 246.2
[M+Na-2H]- 474.08537 211.1
[M]+ 453.11015 210.7
[M]- 453.11125 210.7
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.