CID 71587676

Unii-s76s7mwo9j

Structural Information

Molecular Formula
C20H16N4O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C3=CC=CC=C3C=C2)S(=O)(=O)O)C4=CC(=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C20H16N4O7S2/c1-12-18(20(25)24(23-12)14-6-4-7-15(11-14)32(26,27)28)22-21-17-10-9-13-5-2-3-8-16(13)19(17)33(29,30)31/h2-11,18H,1H3,(H,26,27,28)(H,29,30,31)
InChIKey
CMLCOFHLQBUWBQ-UHFFFAOYSA-N
Compound name
2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

488.04605 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.05333 211.9
[M+Na]+ 511.03527 220.5
[M-H]- 487.03877 220.3
[M+NH4]+ 506.07987 218.8
[M+K]+ 527.00921 215.2
[M+H-H2O]+ 471.04331 204.2
[M+HCOO]- 533.04425 222.7
[M+CH3COO]- 547.05990 235.7
[M+Na-2H]- 509.02072 217.6
[M]+ 488.04550 218.1
[M]- 488.04660 218.1
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.