CID 136033715

Cuprate(2-), (5-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)azo)-4-hydroxy-1,3-benzenedisulfonato(4-))-, disodium

Structural Information

Molecular Formula
C16H14N4O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C(=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)O)C3=CC=CC=C3
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/h2-8,14,21H,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
YXVCHHJXROUSER-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0253 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.03258 201.1
[M+Na]+ 477.01452 209.1
[M-H]- 453.01802 207.7
[M+NH4]+ 472.05912 207.7
[M+K]+ 492.98846 204.1
[M+H-H2O]+ 437.02256 193.6
[M+HCOO]- 499.02350 212.0
[M+CH3COO]- 513.03915 226.5
[M+Na-2H]- 474.99997 204.9
[M]+ 454.02475 206.3
[M]- 454.02585 206.3
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.