CID 92559

Dtxsid00886205

Structural Information

Molecular Formula
C19H20N4O11S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)S(=O)(=O)CCOS(=O)(=O)O)OC)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C19H20N4O11S3/c1-12-18(19(24)23(22-12)13-3-5-14(6-4-13)36(27,28)29)21-20-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32/h3-8,11,18H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKey
STMNKFHLAVUWNY-UHFFFAOYSA-N
Compound name
4-[4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.02905 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.03633 229.2
[M+Na]+ 599.01827 233.7
[M-H]- 575.02177 234.5
[M+NH4]+ 594.06287 230.4
[M+K]+ 614.99221 228.9
[M+H-H2O]+ 559.02631 221.5
[M+HCOO]- 621.02725 234.4
[M+CH3COO]- 635.04290 246.5
[M+Na-2H]- 597.00372 236.7
[M]+ 576.02850 237.4
[M]- 576.02960 237.4
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.