CID 89410

21016-00-2

Structural Information

Molecular Formula
C20H20N4O13S3
SMILES
CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)OC)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C20H20N4O13S3/c1-11-9-14(15(36-2)10-16(11)38(28,29)8-7-37-40(33,34)35)21-22-17-18(20(26)27)23-24(19(17)25)12-3-5-13(6-4-12)39(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)
InChIKey
XWBRDSPQNJLYFS-UHFFFAOYSA-N
Compound name
4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.0189 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.02618 233.0
[M+Na]+ 643.00812 235.1
[M-H]- 619.01162 236.6
[M+NH4]+ 638.05272 231.2
[M+K]+ 658.98206 231.7
[M+H-H2O]+ 603.01616 225.6
[M+HCOO]- 665.01710 235.7
[M+CH3COO]- 679.03275 253.7
[M+Na-2H]- 640.99357 241.0
[M]+ 620.01835 241.4
[M]- 620.01945 241.4
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.