CID 120129

Einecs 249-425-5

Structural Information

Molecular Formula
C20H20N4O14S3
SMILES
COC1=CC(=C(C=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)OC)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C20H20N4O14S3/c1-36-14-10-16(39(28,29)8-7-38-41(33,34)35)15(37-2)9-13(14)21-22-17-18(20(26)27)23-24(19(17)25)11-3-5-12(6-4-11)40(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)
InChIKey
ZALKFJRRNQAOGJ-UHFFFAOYSA-N
Compound name
4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

636.0138 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.02108 222.9
[M+Na]+ 659.00302 229.3
[M+NH4]+ 654.04762 225.8
[M+K]+ 674.97696 226.7
[M-H]- 635.00652 219.2
[M+Na-2H]- 656.98847 242.3
[M]+ 636.01325 223.7
[M]- 636.01435 223.7
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.