CID 136033775

Einecs 259-032-0

Structural Information

Molecular Formula
C18H18N4O11S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)S(=O)(=O)CCOS(=O)(=O)O)O)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C18H18N4O11S3/c1-11-17(18(24)22(21-11)12-2-4-13(5-3-12)35(27,28)29)20-19-15-10-14(6-7-16(15)23)34(25,26)9-8-33-36(30,31)32/h2-7,10,17,23H,8-9H2,1H3,(H,27,28,29)(H,30,31,32)
InChIKey
WPVTXPRMIIBPSM-UHFFFAOYSA-N
Compound name
4-[4-[[2-hydroxy-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

562.0134 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.02068 222.5
[M+Na]+ 585.00262 227.0
[M+NH4]+ 580.04722 221.6
[M+K]+ 600.97656 224.5
[M-H]- 561.00612 220.2
[M+Na-2H]- 582.98807 224.6
[M]+ 562.01285 223.1
[M]- 562.01395 223.1
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.