CID 21117552

58779-19-4

Structural Information

Molecular Formula
C20H22N4O12S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2OC)OC)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C20H22N4O12S3/c1-12-19(22-21-15-10-18(38(28,29)30)17(35-3)11-16(15)34-2)20(25)24(23-12)13-4-6-14(7-5-13)37(26,27)9-8-36-39(31,32)33/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)
InChIKey
FFCPQIVLISKGAB-UHFFFAOYSA-N
Compound name
2,4-dimethoxy-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.0396 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.04688 233.9
[M+Na]+ 629.02882 238.2
[M+NH4]+ 624.07342 232.4
[M+K]+ 645.00276 235.7
[M-H]- 605.03232 231.6
[M+Na-2H]- 627.01427 235.6
[M]+ 606.03905 234.4
[M]- 606.04015 234.4
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.