CID 172632

70815-09-7

Structural Information

Molecular Formula
C17H14Cl2N4O7S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C
InChI
InChI=1S/C17H14Cl2N4O7S2/c1-8-5-10(31(25,26)27)3-4-13(8)20-21-16-9(2)22-23(17(16)24)14-6-12(19)15(7-11(14)18)32(28,29)30/h3-7,16H,1-2H3,(H,25,26,27)(H,28,29,30)
InChIKey
CYBSSEWFMQEFFV-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[3-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.9681 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.97538 214.6
[M+Na]+ 542.95732 224.8
[M-H]- 518.96082 223.2
[M+NH4]+ 538.00192 221.6
[M+K]+ 558.93126 218.7
[M+H-H2O]+ 502.96536 208.9
[M+HCOO]- 564.96630 217.2
[M+CH3COO]- 578.98195 238.4
[M+Na-2H]- 540.94277 215.6
[M]+ 519.96755 224.3
[M]- 519.96865 224.3
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.