CID 6454653

6359-51-9

Structural Information

Molecular Formula
C23H18N4O12S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2S(=O)(=O)O)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O
InChI
InChI=1S/C23H18N4O12S3/c1-12-21(25-24-16-4-2-3-5-19(16)42(37,38)39)22(29)27(26-12)17-11-14(41(34,35)36)7-9-20(17)40(32,33)13-6-8-18(28)15(10-13)23(30)31/h2-11,21,28H,1H3,(H,30,31)(H,34,35,36)(H,37,38,39)
InChIKey
ZVQACADNVWGBAK-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[2-[3-methyl-5-oxo-4-[(2-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]-4-sulfophenyl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.00836 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.015636 238.4
[M+Na]+ 660.997578 241.4
[M-H]- 637.001084 244.2
[M+NH4]+ 656.042183 235.3
[M+K]+ 676.971518 236.9
[M+H-H2O]+ 621.005620 231.1
[M+HCOO]- 683.006561 240.1
[M+CH3COO]- 697.022211 256.4
[M+Na-2H]- 658.983026 233.4
[M]+ 638.00781142 243.3
[M]- 638.00890858 243.3
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.