CID 174975

72208-31-2

Structural Information

Molecular Formula
C23H19N5O8S2
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O
InChI
InChI=1S/C23H19N5O8S2/c1-36-20-12-16(26-25-15-3-2-4-17(11-15)37(30,31)32)6-8-19(20)27-28-22-21(38(33,34)35)10-13-9-14(24)5-7-18(13)23(22)29/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKey
PCWUUDSMMRKHJR-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.0675 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.07478 222.4
[M+Na]+ 580.05672 227.7
[M-H]- 556.06022 232.1
[M+NH4]+ 575.10132 226.0
[M+K]+ 596.03066 223.8
[M+H-H2O]+ 540.06476 211.5
[M+HCOO]- 602.06570 238.0
[M+CH3COO]- 616.08135 259.8
[M+Na-2H]- 578.04217 232.9
[M]+ 557.06695 228.6
[M]- 557.06805 228.6
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.