CID 172223

Tetrasodium hydrogen bis(5-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)azo)-4-hydroxybenzene-x,3-disulphonato(4-))chromate(5-)

Structural Information

Molecular Formula
C16H14N4O8S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C16H14N4O8S2/c1-9-14(16(22)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(23,24)25)8-13(15(12)21)30(26,27)28/h2-8,19,21H,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
AYWMUFIEZYAPDS-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.0253 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.03258 201.0
[M+Na]+ 477.01452 209.4
[M-H]- 453.01802 206.6
[M+NH4]+ 472.05912 207.0
[M+K]+ 492.98846 203.5
[M+H-H2O]+ 437.02256 193.6
[M+HCOO]- 499.02350 211.7
[M+CH3COO]- 513.03915 224.4
[M+Na-2H]- 474.99997 205.2
[M]+ 454.02475 205.7
[M]- 454.02585 205.7
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.