CID 112014

10149-98-1

Structural Information

Molecular Formula
C18H16N4O12S3
SMILES
C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C18H16N4O12S3/c23-17-15(16(18(24)25)21-22(17)12-3-7-14(8-4-12)36(28,29)30)20-19-11-1-5-13(6-2-11)35(26,27)10-9-34-37(31,32)33/h1-8,15H,9-10H2,(H,24,25)(H,28,29,30)(H,31,32,33)
InChIKey
ZDISUHHECSVSMD-UHFFFAOYSA-N
Compound name
5-oxo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

575.9927 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.99998 220.4
[M+Na]+ 598.98192 223.7
[M+NH4]+ 594.02652 218.6
[M+K]+ 614.95586 222.6
[M-H]- 574.98542 217.2
[M+Na-2H]- 596.96737 222.6
[M]+ 575.99215 220.4
[M]- 575.99325 220.4
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.