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 225.0
[M+Na]+ 598.98192 227.8
[M-H]- 574.98542 228.7
[M+NH4]+ 594.02652 224.8
[M+K]+ 614.95586 223.5
[M+H-H2O]+ 558.98996 217.7
[M+HCOO]- 620.99090 228.4
[M+CH3COO]- 635.00655 243.3
[M+Na-2H]- 596.96737 233.5
[M]+ 575.99215 230.9
[M]- 575.99325 230.9
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.