CID 110832

6359-95-1

Structural Information

Molecular Formula
C20H15ClN4O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C3=CC=CC=C3C=C2)S(=O)(=O)O)C4=C(C=CC(=C4)S(=O)(=O)O)Cl
InChI
InChI=1S/C20H15ClN4O7S2/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32/h2-10,18H,1H3,(H,27,28,29)(H,30,31,32)
InChIKey
GCEMWNJIUIGABR-UHFFFAOYSA-N
Compound name
2-[[1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

522.0071 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.01438 218.2
[M+Na]+ 544.99632 228.0
[M-H]- 520.99982 227.2
[M+NH4]+ 540.04092 225.1
[M+K]+ 560.97026 222.0
[M+H-H2O]+ 505.00436 211.6
[M+HCOO]- 567.00530 224.7
[M+CH3COO]- 581.02095 240.3
[M+Na-2H]- 542.98177 223.0
[M]+ 522.00655 227.1
[M]- 522.00765 227.1
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.