CID 175621

94612-72-3

Structural Information

Molecular Formula
C17H13Cl3N4O7S2
SMILES
CC1=CC(=C(C=C1Cl)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C)S(=O)(=O)O
InChI
InChI=1S/C17H13Cl3N4O7S2/c1-7-3-15(33(29,30)31)12(4-9(7)18)21-22-16-8(2)23-24(17(16)25)13-5-11(20)14(6-10(13)19)32(26,27)28/h3-6,16H,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKey
NPOHHCNAXMBTTC-UHFFFAOYSA-N
Compound name
4-chloro-2-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

553.92914 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.93642 218.9
[M+Na]+ 576.91836 229.2
[M-H]- 552.92186 227.0
[M+NH4]+ 571.96296 225.1
[M+K]+ 592.89230 223.5
[M+H-H2O]+ 536.92640 214.2
[M+HCOO]- 598.92734 216.5
[M+CH3COO]- 612.94299 243.2
[M+Na-2H]- 574.90381 218.6
[M]+ 553.92859 229.0
[M]- 553.92969 229.0
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.