CID 105921

67875-12-1

Structural Information

Molecular Formula
C20H15ClN4O4S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C3=CC=CC=C3C=C2)S(=O)(=O)O)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H15ClN4O4S/c1-12-18(20(26)25(24-12)17-9-5-4-8-15(17)21)23-22-16-11-10-13-6-2-3-7-14(13)19(16)30(27,28)29/h2-11,18H,1H3,(H,27,28,29)
InChIKey
FQKMHNDGSRWNGL-UHFFFAOYSA-N
Compound name
2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.05026 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.05754 203.4
[M+Na]+ 465.03948 214.4
[M-H]- 441.04298 214.1
[M+NH4]+ 460.08408 214.4
[M+K]+ 481.01342 208.0
[M+H-H2O]+ 425.04752 194.7
[M+HCOO]- 487.04846 217.2
[M+CH3COO]- 501.06411 231.2
[M+Na-2H]- 463.02493 206.3
[M]+ 442.04971 210.8
[M]- 442.05081 210.8
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.